4-fluoro-2-(methylsulfanylmethyl)benzenethiol

C8H9FS2 — CID 123278102

IUPAC4-fluoro-2-(methylsulfanylmethyl)benzenethiol
SMILESCSCc1cc(F)ccc1S
InChIInChI=1S/C8H9FS2/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,10H,5H2,1H3
InChIKeyPCTYJYOGBRPBHG-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.98
Rot. Bonds2

About 4-fluoro-2-(methylsulfanylmethyl)benzenethiol

4-fluoro-2-(methylsulfanylmethyl)benzenethiol (PubChem CID 123278102) has the molecular formula C8H9FS2 and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-fluoro-2-(methylsulfanylmethyl)benzenethiol.

Molecular Properties

Compound Name4-fluoro-2-(methylsulfanylmethyl)benzenethiol
PubChem CID123278102
Molecular FormulaC8H9FS2
Molecular Weight188.29 g/mol
Exact Mass188.01
IUPAC Name4-fluoro-2-(methylsulfanylmethyl)benzenethiol
SMILESCSCc1cc(F)ccc1S
InChIInChI=1S/C8H9FS2/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,10H,5H2,1H3
InChIKeyPCTYJYOGBRPBHG-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(methylsulfanylmethyl)benzenethiol 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-methyl-2-(methylsulfanylmethyl)benzenethiol
CID 12720883
2-ethyl-4-fluorobenzenethiol
CID 91874071
[4-fluoro-2-(methylsulfanylmethyl)phenyl]hydrazine
CID 129156350
2-(5-fluoro-2-sulfanylphenyl)acetaldehyde
CID 87632015
5-fluoro-3-(methylsulfanylmethyl)-1-benzofuran
CID 117174338
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol
CID 91656917
4-fluoro-2-methoxybenzenethiol
CID 22139691
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133404171
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
1,5-difluoro-2-methoxy-3-(methylsulfanylmethyl)benzene
CID 146626733
4-fluoro-2-propan-2-ylbenzenethiol
CID 67556850
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 97055340

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(methylsulfanylmethyl)benzenethiol?
The IUPAC name of 4-fluoro-2-(methylsulfanylmethyl)benzenethiol (CID 123278102) is 4-fluoro-2-(methylsulfanylmethyl)benzenethiol.
What is the SMILES notation for 4-fluoro-2-(methylsulfanylmethyl)benzenethiol?
The canonical SMILES for 4-fluoro-2-(methylsulfanylmethyl)benzenethiol is CSCc1cc(F)ccc1S.
What is the InChIKey of 4-fluoro-2-(methylsulfanylmethyl)benzenethiol?
The InChIKey is PCTYJYOGBRPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS2/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,10H,5H2,1H3.
What are the key properties of 4-fluoro-2-(methylsulfanylmethyl)benzenethiol?
4-fluoro-2-(methylsulfanylmethyl)benzenethiol has a molecular weight of 188.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(methylsulfanylmethyl)benzenethiol is sourced from PubChem (CID 123278102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).