(6-chloro-2-fluoro-3-methylphenyl)methanethiol

C8H8ClFS — CID 86098483

IUPAC(6-chloro-2-fluoro-3-methylphenyl)methanethiol
SMILESCc1ccc(Cl)c(CS)c1F
InChIInChI=1S/C8H8ClFS/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
InChIKeyCMMIPJNUZMACCR-UHFFFAOYSA-N
MW190.67 g/mol
LogP3.22
Rot. Bonds1

About (6-chloro-2-fluoro-3-methylphenyl)methanethiol

(6-chloro-2-fluoro-3-methylphenyl)methanethiol (PubChem CID 86098483) has the molecular formula C8H8ClFS and a molecular weight of 190.67 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-methylphenyl)methanethiol.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-methylphenyl)methanethiol
PubChem CID86098483
Molecular FormulaC8H8ClFS
Molecular Weight190.67 g/mol
Exact Mass190.00
IUPAC Name(6-chloro-2-fluoro-3-methylphenyl)methanethiol
SMILESCc1ccc(Cl)c(CS)c1F
InChIInChI=1S/C8H8ClFS/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
InChIKeyCMMIPJNUZMACCR-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 53.22
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-(6-chloro-2-fluoro-3-methylphenyl)ethanamine
CID 53403713
3-fluoro-4-methyl-2-(sulfanylmethyl)phenol
CID 174607030
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
(6-chloro-2-fluoro-3-methylphenyl)methanesulfonyl chloride
CID 84709005
1-chloro-2-fluoro-3-(fluoromethyl)-4-methylbenzene
CID 118811534
2-(3,6-dichloro-2-fluorophenyl)-N-methylethanamine
CID 84687329
2-fluoro-3-(iodomethyl)-1,4-dimethylbenzene
CID 66612978
2-chloro-1-(6-chloro-2-fluoro-3-methylphenyl)ethanone
CID 130775413
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
1-chloro-2-fluoro-4-methyl-3-(trifluoromethyl)benzene
CID 130776855
(6-chloro-2-fluoro-3-methylphenyl)boronic acid
CID 3664842
1-(6-chloro-2,3-dimethylphenyl)-N-methylmethanamine
CID 84659371

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)methanethiol?
The IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)methanethiol (CID 86098483) is (6-chloro-2-fluoro-3-methylphenyl)methanethiol.
What is the SMILES notation for (6-chloro-2-fluoro-3-methylphenyl)methanethiol?
The canonical SMILES for (6-chloro-2-fluoro-3-methylphenyl)methanethiol is Cc1ccc(Cl)c(CS)c1F.
What is the InChIKey of (6-chloro-2-fluoro-3-methylphenyl)methanethiol?
The InChIKey is CMMIPJNUZMACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFS/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3.
What are the key properties of (6-chloro-2-fluoro-3-methylphenyl)methanethiol?
(6-chloro-2-fluoro-3-methylphenyl)methanethiol has a molecular weight of 190.67 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-methylphenyl)methanethiol is sourced from PubChem (CID 86098483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).