3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol

C12H22OS — CID 154982095

IUPAC3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol
SMILESCCCC/C=C/SC(CCO)=C(C)C
InChIInChI=1S/C12H22OS/c1-4-5-6-7-10-14-12(8-9-13)11(2)3/h7,10,13H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyUMQVCYJHTHPWLU-JXMROGBWSA-N
MW214.37 g/mol
LogP4.10
Rot. Bonds7

About 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol

3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol (PubChem CID 154982095) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol.

Molecular Properties

Compound Name3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol
PubChem CID154982095
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol
SMILESCCCC/C=C/SC(CCO)=C(C)C
InChIInChI=1S/C12H22OS/c1-4-5-6-7-10-14-12(8-9-13)11(2)3/h7,10,13H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyUMQVCYJHTHPWLU-JXMROGBWSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol?
The IUPAC name of 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol (CID 154982095) is 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol.
What is the SMILES notation for 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol?
The canonical SMILES for 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol is CCCC/C=C/SC(CCO)=C(C)C.
What is the InChIKey of 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol?
The InChIKey is UMQVCYJHTHPWLU-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-5-6-7-10-14-12(8-9-13)11(2)3/h7,10,13H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol?
3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol has a molecular weight of 214.37 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-1-enyl]sulfanyl-4-methylpent-3-en-1-ol is sourced from PubChem (CID 154982095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).