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1-Isothiocyanatopentane

AlkaPlorer ID: AK016381

Synonym: Pentyl isothiocyanate, n-Amyl isothiocyanate, FEMA 4417 

IUPAC Name: 1-isothiocyanatopentane

Structure

SMILES: CCCCCN=C=S

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InChI: InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3

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InChIKey: SGHJUJBYMSVAJY-UHFFFAOYSA-N

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Reference

PubChem CID: 69415

CAS: 629-12-9

SuperNatural Ⅲ: SN0344702

COCONUT: CNP0391667

Source

Species Genus Family Order Class Phylum Kingdom Domain
Raphanus sativus Raphanus Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 129.228

TPSA？: 12.36

MolLogP？: 2.2794

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 266800.0 nM 10.1016/j.bmcl.2011.05.113
Homo sapiens LoVo IC50 41500.0 nM 10.1016/j.bmcl.2011.05.113
Homo sapiens LoVo IC50 88300.0 nM 10.1016/j.bmcl.2015.11.045
Homo sapiens LoVo IC50 98300.0 nM 10.1016/j.bmcl.2011.05.113
Homo sapiens MCF7 IC50 225600.0 nM 10.1016/j.bmcl.2011.05.113
Homo sapiens T47D IC50 174400.0 nM 10.1016/j.bmcl.2011.05.113
Pectobacterium carotovorum Pectobacterium carotovorum EC50 2.03 ug.mL-1 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 2.04 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 22.3 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 26.23 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 36.05 % 10.1007/s00044-012-0323-4
Pectobacterium carotovorum Pectobacterium carotovorum GI 72.34 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani EC50 89.95 ug.mL-1 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 16.01 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 34.91 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 44.62 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 69.03 % 10.1007/s00044-012-0323-4
Rhizoctonia solani Rhizoctonia solani GI 87.4 % 10.1007/s00044-012-0323-4
None NON-PROTEIN TARGET IC50 75200.0 nM 10.1016/j.bmcl.2015.11.045
None No relevant target LogP 3.17 None 10.1007/s00044-012-0323-4

Metabolism Information