2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol

C9H14OS — CID 140617338

IUPAC2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol
SMILESOCSCCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c10-8-11-7-6-9-4-2-1-3-5-9/h1-4,9-10H,5-8H2
InChIKeyLGHBRFOAXAGPQL-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.19
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol

2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol (PubChem CID 140617338) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol
PubChem CID140617338
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol
SMILESOCSCCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c10-8-11-7-6-9-4-2-1-3-5-9/h1-4,9-10H,5-8H2
InChIKeyLGHBRFOAXAGPQL-UHFFFAOYSA-N
XLogP2.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
CID 134886835
2-(6-Methylcyclohexa-1,3-dien-1-yl)sulfanylethanol
CID 142084785

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol (CID 140617338) is 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol is OCSCCC1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol?
The InChIKey is LGHBRFOAXAGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c10-8-11-7-6-9-4-2-1-3-5-9/h1-4,9-10H,5-8H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol?
2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol has a molecular weight of 170.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylethylsulfanylmethanol is sourced from PubChem (CID 140617338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).