2-chloro-5-fluoro-4-methylbenzenethiol

C7H6ClFS — CID 91874485

IUPAC2-chloro-5-fluoro-4-methylbenzenethiol
SMILESCc1cc(Cl)c(S)cc1F
InChIInChI=1S/C7H6ClFS/c1-4-2-5(8)7(10)3-6(4)9/h2-3,10H,1H3
InChIKeyZZQFBZZWIIRJAA-UHFFFAOYSA-N
MW176.64 g/mol
LogP3.08
Rot. Bonds

About 2-chloro-5-fluoro-4-methylbenzenethiol

2-chloro-5-fluoro-4-methylbenzenethiol (PubChem CID 91874485) has the molecular formula C7H6ClFS and a molecular weight of 176.64 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-methylbenzenethiol.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-methylbenzenethiol
PubChem CID91874485
Molecular FormulaC7H6ClFS
Molecular Weight176.64 g/mol
Exact Mass175.99
IUPAC Name2-chloro-5-fluoro-4-methylbenzenethiol
SMILESCc1cc(Cl)c(S)cc1F
InChIInChI=1S/C7H6ClFS/c1-4-2-5(8)7(10)3-6(4)9/h2-3,10H,1H3
InChIKeyZZQFBZZWIIRJAA-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-methylthiophenol
CID 4130239
(3-Chloro-2-fluorophenyl)methanethiol
CID 2761442
2-Chloro-4-methylbenzene-1-thiol
CID 20237364
2,5-Dichloro-4-methylbenzene-1-thiol
CID 20514533
4-Chloro-2-methylthiophenol
CID 519366
3-Chloro-4-methylbenzenethiol
CID 12408999
2-Chloro-4-methylbenzenesulfonyl fluoride
CID 289082
3-Chloro-4-fluorobenzyl mercaptan
CID 2761443
1-Chloro-3-fluoro-5-methylbenzene
CID 3022684
2-Chloro-4-trifluoromethylbenzenethiol
CID 17802347
2,6-Dichloro-4-(trifluoromethyl)benzenethiol
CID 17803193
5-Methyl-2-(trifluoromethylthio)chlorobenzene
CID 59263656

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-methylbenzenethiol?
The IUPAC name of 2-chloro-5-fluoro-4-methylbenzenethiol (CID 91874485) is 2-chloro-5-fluoro-4-methylbenzenethiol.
What is the SMILES notation for 2-chloro-5-fluoro-4-methylbenzenethiol?
The canonical SMILES for 2-chloro-5-fluoro-4-methylbenzenethiol is Cc1cc(Cl)c(S)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-methylbenzenethiol?
The InChIKey is ZZQFBZZWIIRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFS/c1-4-2-5(8)7(10)3-6(4)9/h2-3,10H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-methylbenzenethiol?
2-chloro-5-fluoro-4-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-5-fluoro-4-methylbenzenethiol is sourced from PubChem (CID 91874485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).