3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile

C9H11NO2S — CID 10352679

IUPAC3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile
SMILESN#CCCS/C(=C\C#CCO)CO
InChIInChI=1S/C9H11NO2S/c10-5-3-7-13-9(8-12)4-1-2-6-11/h4,11-12H,3,6-8H2/b9-4-
InChIKeyJGPLHRJQZQTNRB-WTKPLQERSA-N
MW197.26 g/mol
LogP0.51
Rot. Bonds4

About 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile

3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile (PubChem CID 10352679) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile
PubChem CID10352679
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile
SMILESN#CCCS/C(=C\C#CCO)CO
InChIInChI=1S/C9H11NO2S/c10-5-3-7-13-9(8-12)4-1-2-6-11/h4,11-12H,3,6-8H2/b9-4-
InChIKeyJGPLHRJQZQTNRB-WTKPLQERSA-N
XLogP0.51
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile 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

(Z)-2-propylsulfanylhex-2-en-4-yne-1,6-diol
CID 12601009
3-[(2Z,4Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2-cyanoethylsulfanyl)-1-hydroxyhexa-2,4-dien-2-yl]sulfanylpropanenitrile
CID 10023823
3-[2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
CID 72543029
(Z)-4-(hydroxymethyl)oct-4-en-2,6-diyne-1,8-diol
CID 102130046
(Z)-5-butylsulfanyldodec-5-en-7-yne
CID 102456333
3-[(2Z,4Z)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-cyanoethylsulfanyl)hexa-2,4-dien-2-yl]sulfanylpropanenitrile
CID 10255865
(Z)-oct-4-en-2,6-diyne-1,8-diol
CID 10844431
(E)-5-ethylsulfanyl-6-methylhept-4-en-2-yne-1,6-diol
CID 23272365
(Z)-7-butylsulfanylhexadec-7-en-9-yne
CID 102456334
2-hydroxyacetonitrile
CID 169441671
(Z)-2-bromo-3-chloro-3-(2-cyanoethylsulfanyl)prop-2-enenitrile
CID 88672248
ethane;3-ethylsulfanylpropanenitrile
CID 142187539

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile (CID 10352679) is 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile is N#CCCS/C(=C\C#CCO)CO.
What is the InChIKey of 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile?
The InChIKey is JGPLHRJQZQTNRB-WTKPLQERSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-5-3-7-13-9(8-12)4-1-2-6-11/h4,11-12H,3,6-8H2/b9-4-.
What are the key properties of 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile?
3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile has a molecular weight of 197.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1,6-dihydroxyhex-2-en-4-yn-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 10352679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).