(4-fluoro-2,6-dimethylphenyl)methanethiol

C9H11FS — CID 178171119

IUPAC(4-fluoro-2,6-dimethylphenyl)methanethiol
SMILESCc1cc(F)cc(C)c1CS
InChIInChI=1S/C9H11FS/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4,11H,5H2,1-2H3
InChIKeySXFICBPQVVQZHB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.87
Rot. Bonds1

About (4-fluoro-2,6-dimethylphenyl)methanethiol

(4-fluoro-2,6-dimethylphenyl)methanethiol (PubChem CID 178171119) has the molecular formula C9H11FS and a molecular weight of 170.25 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)methanethiol.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)methanethiol
PubChem CID178171119
Molecular FormulaC9H11FS
Molecular Weight170.25 g/mol
Exact Mass170.06
IUPAC Name(4-fluoro-2,6-dimethylphenyl)methanethiol
SMILESCc1cc(F)cc(C)c1CS
InChIInChI=1S/C9H11FS/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4,11H,5H2,1-2H3
InChIKeySXFICBPQVVQZHB-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-fluoro-2,6-dimethylphenyl)methanethiol 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

[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol
CID 10012981
2-(4-fluoro-2,6-dimethylphenyl)ethanamine
CID 55253918
ethane;2-ethyl-1,5-difluoro-3-methylbenzene
CID 142885639
5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene
CID 144502251
(6-chloro-2-fluoro-3-methylphenyl)methanethiol
CID 86098483
3-fluoro-4-methyl-2-(sulfanylmethyl)phenol
CID 174607030
2-[(3,5-difluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 150549971
2-(4-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
CID 171021976
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
2-bromo-4-fluoro-6-methylbenzenethiol
CID 50998036
2-[(4-fluoro-2,6-dimethylphenyl)methyl]-1H-imidazole
CID 58951735
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)methanethiol?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)methanethiol (CID 178171119) is (4-fluoro-2,6-dimethylphenyl)methanethiol.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)methanethiol?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)methanethiol is Cc1cc(F)cc(C)c1CS.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)methanethiol?
The InChIKey is SXFICBPQVVQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FS/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4,11H,5H2,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)methanethiol?
(4-fluoro-2,6-dimethylphenyl)methanethiol has a molecular weight of 170.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)methanethiol is sourced from PubChem (CID 178171119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).