Molecule

1-Isothiocyanato-5-[(S)-Methylsulfinyl]Pentane

AlkaPlorer ID: AK024247

Synonym: None

IUPAC Name: 1-isothiocyanato-5-[(S)-methylsulfinyl]pentane

SMILES: C[S@](=O)CCCCCN=C=S

InChI: InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1

InChIKey: IUUQPVQTAUKPPB-NSHDSACASA-N

PubChem CID: 51548324

LOTUS: LTS0098237

SuperNatural Ⅲ: SN0420186

NPASS: NPC140734

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces pentaticus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Eritrichium sericeum	Eritrichium	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Olea europaea	Olea	Oleaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lobophytum schoedei	Lobophytum	Alcyoniidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Streptomyces argenteolus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Anemone tomentosa	Anemone	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chrysosplenium americanum	Chrysosplenium	Saxifragaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sabia japonica	Sabia	Sabiaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colpomenia sinuosa	Colpomenia	Scytosiphonaceae	Ectocarpales	Phaeophyceae	None	None	Eukaryota
Bohadschia vitiensis	Bohadschia	Holothuriidae	Aspidochirotida	Holothuroidea	Echinodermata	Metazoa	Eukaryota

Molecule Weight: 191.32100000000003

TPSA？: 29.43

MolLogP？: 1.638

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	12000.0	nM	10.1016/j.ejmech.2014.09.052
Homo sapiens	HaCaT	Activity	nan	None	10.1016/j.ejmech.2014.09.052
Homo sapiens	MRC5	IC50	20250.0	nM	10.1016/j.ejmech.2014.09.052
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Activity	nan	None	10.1016/j.ejmech.2014.09.052