(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol

C7H10OS — CID 167016789

IUPAC(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol
SMILESOCC1=CC=CC(S)C1
InChIInChI=1S/C7H10OS/c8-5-6-2-1-3-7(9)4-6/h1-3,7-9H,4-5H2
InChIKeyOSIJQICAQXKELP-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.16
Rot. Bonds1

About (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol

(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol (PubChem CID 167016789) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol.

Molecular Properties

Compound Name(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol
PubChem CID167016789
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol
SMILESOCC1=CC=CC(S)C1
InChIInChI=1S/C7H10OS/c8-5-6-2-1-3-7(9)4-6/h1-3,7-9H,4-5H2
InChIKeyOSIJQICAQXKELP-UHFFFAOYSA-N
XLogP1.16
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol 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 (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol?
The IUPAC name of (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol (CID 167016789) is (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol.
What is the SMILES notation for (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol?
The canonical SMILES for (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol is OCC1=CC=CC(S)C1.
What is the InChIKey of (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol?
The InChIKey is OSIJQICAQXKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c8-5-6-2-1-3-7(9)4-6/h1-3,7-9H,4-5H2.
What are the key properties of (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol?
(5-sulfanylcyclohexa-1,3-dien-1-yl)methanol has a molecular weight of 142.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-sulfanylcyclohexa-1,3-dien-1-yl)methanol is sourced from PubChem (CID 167016789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).