4-[chloro(methylsulfanyl)methyl]-3-methylphenol

C9H11ClOS — CID 90471845

IUPAC4-[chloro(methylsulfanyl)methyl]-3-methylphenol
SMILESCSC(Cl)c1ccc(O)cc1C
InChIInChI=1S/C9H11ClOS/c1-6-5-7(11)3-4-8(6)9(10)12-2/h3-5,9,11H,1-2H3
InChIKeySTMQHORRRYLDGG-UHFFFAOYSA-N
MW202.71 g/mol
LogP3.30
Rot. Bonds2

About 4-[chloro(methylsulfanyl)methyl]-3-methylphenol

4-[chloro(methylsulfanyl)methyl]-3-methylphenol (PubChem CID 90471845) has the molecular formula C9H11ClOS and a molecular weight of 202.71 g/mol. Its IUPAC name is 4-[chloro(methylsulfanyl)methyl]-3-methylphenol.

Molecular Properties

Compound Name4-[chloro(methylsulfanyl)methyl]-3-methylphenol
PubChem CID90471845
Molecular FormulaC9H11ClOS
Molecular Weight202.71 g/mol
Exact Mass202.02
IUPAC Name4-[chloro(methylsulfanyl)methyl]-3-methylphenol
SMILESCSC(Cl)c1ccc(O)cc1C
InChIInChI=1S/C9H11ClOS/c1-6-5-7(11)3-4-8(6)9(10)12-2/h3-5,9,11H,1-2H3
InChIKeySTMQHORRRYLDGG-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[chloro(methylsulfanyl)methyl]-3-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butan-2-yl-3-methylphenol
CID 21413615
4-[(1S)-1-amino-2-methylpropyl]-3-methylphenol
CID 55254730
4-(1-hydrazinylethyl)-3-methylphenol
CID 53402333
4-(1-iodopropan-2-yl)-3-methylphenol
CID 122668073
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methylphenol
CID 130650619
4-[(1R)-1-amino-2-hydroxyethyl]-3-methylphenol
CID 66513632
methyl 2-(4-hydroxy-2-methylphenyl)propanoate
CID 131289275
3-methyl-4-(1-sulfanyltridecyl)phenol
CID 88827718
3-chloro-2,6-dimethylphenol;3-methyl-4-propan-2-ylphenol
CID 70144802
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
3,4-dimethylphenol;hydrofluoride
CID 163210270
CID 67130957
CID 67130957

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(methylsulfanyl)methyl]-3-methylphenol?
The IUPAC name of 4-[chloro(methylsulfanyl)methyl]-3-methylphenol (CID 90471845) is 4-[chloro(methylsulfanyl)methyl]-3-methylphenol.
What is the SMILES notation for 4-[chloro(methylsulfanyl)methyl]-3-methylphenol?
The canonical SMILES for 4-[chloro(methylsulfanyl)methyl]-3-methylphenol is CSC(Cl)c1ccc(O)cc1C.
What is the InChIKey of 4-[chloro(methylsulfanyl)methyl]-3-methylphenol?
The InChIKey is STMQHORRRYLDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClOS/c1-6-5-7(11)3-4-8(6)9(10)12-2/h3-5,9,11H,1-2H3.
What are the key properties of 4-[chloro(methylsulfanyl)methyl]-3-methylphenol?
4-[chloro(methylsulfanyl)methyl]-3-methylphenol has a molecular weight of 202.71 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(methylsulfanyl)methyl]-3-methylphenol is sourced from PubChem (CID 90471845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).