[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol

C8H12S — CID 53249512

IUPAC[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol
SMILESC[C@]1(CS)C=CC=CC1
InChIInChI=1S/C8H12S/c1-8(7-9)5-3-2-4-6-8/h2-5,9H,6-7H2,1H3/t8-/m0/s1
InChIKeyVGIBRAXLDUDYAY-QMMMGPOBSA-N
MW140.25 g/mol
LogP2.44
Rot. Bonds1

About [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol

[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol (PubChem CID 53249512) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol
PubChem CID53249512
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol
SMILESC[C@]1(CS)C=CC=CC1
InChIInChI=1S/C8H12S/c1-8(7-9)5-3-2-4-6-8/h2-5,9H,6-7H2,1H3/t8-/m0/s1
InChIKeyVGIBRAXLDUDYAY-QMMMGPOBSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol 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 [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol?
The IUPAC name of [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol (CID 53249512) is [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol.
What is the SMILES notation for [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol?
The canonical SMILES for [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol is C[C@]1(CS)C=CC=CC1.
What is the InChIKey of [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol?
The InChIKey is VGIBRAXLDUDYAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12S/c1-8(7-9)5-3-2-4-6-8/h2-5,9H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol?
[(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol has a molecular weight of 140.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-methylcyclohexa-2,4-dien-1-yl]methanethiol is sourced from PubChem (CID 53249512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).