1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol

C9H13BrOS — CID 123759877

IUPAC1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol
SMILESCC1(Br)C=CC(C(O)CS)=CC1
InChIInChI=1S/C9H13BrOS/c1-9(10)4-2-7(3-5-9)8(11)6-12/h2-4,8,11-12H,5-6H2,1H3
InChIKeyOVAPDNZSHKFLJI-UHFFFAOYSA-N
MW249.17 g/mol
LogP2.32
Rot. Bonds2

About 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol

1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol (PubChem CID 123759877) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol.

Molecular Properties

Compound Name1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol
PubChem CID123759877
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol
SMILESCC1(Br)C=CC(C(O)CS)=CC1
InChIInChI=1S/C9H13BrOS/c1-9(10)4-2-7(3-5-9)8(11)6-12/h2-4,8,11-12H,5-6H2,1H3
InChIKeyOVAPDNZSHKFLJI-UHFFFAOYSA-N
XLogP2.32
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol 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 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol?
The IUPAC name of 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol (CID 123759877) is 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol.
What is the SMILES notation for 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol?
The canonical SMILES for 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol is CC1(Br)C=CC(C(O)CS)=CC1.
What is the InChIKey of 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol?
The InChIKey is OVAPDNZSHKFLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrOS/c1-9(10)4-2-7(3-5-9)8(11)6-12/h2-4,8,11-12H,5-6H2,1H3.
What are the key properties of 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol?
1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol has a molecular weight of 249.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)-2-sulfanylethanol is sourced from PubChem (CID 123759877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).