6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol

C14H15ClS — CID 138592237

IUPAC6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol
SMILESSC1(CCl)C=CC=CC1Cc1ccccc1
InChIInChI=1S/C14H15ClS/c15-11-14(16)9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,13,16H,10-11H2
InChIKeyMZEWZLCUGCHMQS-UHFFFAOYSA-N
MW250.79 g/mol
LogP3.88
Rot. Bonds3

About 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol

6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 138592237) has the molecular formula C14H15ClS and a molecular weight of 250.79 g/mol. Its IUPAC name is 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID138592237
Molecular FormulaC14H15ClS
Molecular Weight250.79 g/mol
Exact Mass250.06
IUPAC Name6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol
SMILESSC1(CCl)C=CC=CC1Cc1ccccc1
InChIInChI=1S/C14H15ClS/c15-11-14(16)9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,13,16H,10-11H2
InChIKeyMZEWZLCUGCHMQS-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol 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 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol (CID 138592237) is 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol is SC1(CCl)C=CC=CC1Cc1ccccc1.
What is the InChIKey of 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is MZEWZLCUGCHMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClS/c15-11-14(16)9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,13,16H,10-11H2.
What are the key properties of 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol?
6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 250.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-(chloromethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 138592237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).