2-chloro-6-fluoro-3-methylbenzenethiol

C7H6ClFS — CID 118991446

IUPAC2-chloro-6-fluoro-3-methylbenzenethiol
SMILESCc1ccc(F)c(S)c1Cl
InChIInChI=1S/C7H6ClFS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,10H,1H3
InChIKeyMIOPRFCTWDWFQP-UHFFFAOYSA-N
MW176.64 g/mol
LogP3.08
Rot. Bonds

About 2-chloro-6-fluoro-3-methylbenzenethiol

2-chloro-6-fluoro-3-methylbenzenethiol (PubChem CID 118991446) has the molecular formula C7H6ClFS and a molecular weight of 176.64 g/mol. Its IUPAC name is 2-chloro-6-fluoro-3-methylbenzenethiol.

Molecular Properties

Compound Name2-chloro-6-fluoro-3-methylbenzenethiol
PubChem CID118991446
Molecular FormulaC7H6ClFS
Molecular Weight176.64 g/mol
Exact Mass175.99
IUPAC Name2-chloro-6-fluoro-3-methylbenzenethiol
SMILESCc1ccc(F)c(S)c1Cl
InChIInChI=1S/C7H6ClFS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,10H,1H3
InChIKeyMIOPRFCTWDWFQP-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-fluoro-N,3-dimethylaniline
CID 174640789
3-chloro-1-fluoro-4-methyl-2-phenylbenzene
CID 166546525
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
2-chloro-1-fluoro-3-iodo-4-methylbenzene
CID 130951000
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775478
1-(2-chloro-6-fluoro-3-methylphenyl)cyclopropan-1-ol
CID 117289591
3,6-dimethylbenzene-1,2-dithiol
CID 10036980
(2-chloro-3-fluoro-6-methylphenyl)boronic acid
CID 155905903
5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
CID 178161531
5-(2-chloro-6-fluoro-3-methylphenyl)-1,3-oxazole
CID 146035109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-3-methylbenzenethiol?
The IUPAC name of 2-chloro-6-fluoro-3-methylbenzenethiol (CID 118991446) is 2-chloro-6-fluoro-3-methylbenzenethiol.
What is the SMILES notation for 2-chloro-6-fluoro-3-methylbenzenethiol?
The canonical SMILES for 2-chloro-6-fluoro-3-methylbenzenethiol is Cc1ccc(F)c(S)c1Cl.
What is the InChIKey of 2-chloro-6-fluoro-3-methylbenzenethiol?
The InChIKey is MIOPRFCTWDWFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFS/c1-4-2-3-5(9)7(10)6(4)8/h2-3,10H,1H3.
What are the key properties of 2-chloro-6-fluoro-3-methylbenzenethiol?
2-chloro-6-fluoro-3-methylbenzenethiol has a molecular weight of 176.64 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-3-methylbenzenethiol is sourced from PubChem (CID 118991446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).