(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol

C12H17NS2 — CID 143076305

IUPAC(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
SMILESC=N/C=C\C=C(/C)C(=C)S/C(=C\C)CS
InChIInChI=1S/C12H17NS2/c1-5-12(9-14)15-11(3)10(2)7-6-8-13-4/h5-8,14H,3-4,9H2,1-2H3/b8-6-,10-7+,12-5-
InChIKeyJQDCTPUEMMHJTM-LUQDGNOOSA-N
MW239.41 g/mol
LogP4.23
Rot. Bonds6

About (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol

(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol (PubChem CID 143076305) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
PubChem CID143076305
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
SMILESC=N/C=C\C=C(/C)C(=C)S/C(=C\C)CS
InChIInChI=1S/C12H17NS2/c1-5-12(9-14)15-11(3)10(2)7-6-8-13-4/h5-8,14H,3-4,9H2,1-2H3/b8-6-,10-7+,12-5-
InChIKeyJQDCTPUEMMHJTM-LUQDGNOOSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1Z,3E)-3-(2-methylpropylsulfanyl)penta-1,3-dienyl]methanimine
CID 137394707
N-[(1Z,3E)-3-(methylsulfanylmethyl)penta-1,3-dienyl]methanimine
CID 142226066
ethane;N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616343
ethane-1,1-dithiol;N-[(1E,3Z)-1-[(5-ethylsulfanyl-4-methylidenehexyl)disulfanyl]penta-1,3-dienyl]methanimine
CID 145616347
ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene
CID 177001399
N-[(1Z,3E)-3-methyl-2-methylsulfanylhexa-1,3,5-trienyl]methanimine
CID 142616344
N-[(1E,3Z)-1-[(5-ethylsulfanyl-4-methylidenehexyl)disulfanyl]penta-1,3-dienyl]methanimine
CID 145616348

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol?
The IUPAC name of (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol (CID 143076305) is (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol.
What is the SMILES notation for (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol?
The canonical SMILES for (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol is C=N/C=C\C=C(/C)C(=C)S/C(=C\C)CS.
What is the InChIKey of (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol?
The InChIKey is JQDCTPUEMMHJTM-LUQDGNOOSA-N. The full InChI is InChI=1S/C12H17NS2/c1-5-12(9-14)15-11(3)10(2)7-6-8-13-4/h5-8,14H,3-4,9H2,1-2H3/b8-6-,10-7+,12-5-.
What are the key properties of (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol?
(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol has a molecular weight of 239.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol is sourced from PubChem (CID 143076305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).