2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol

C13H19FOS — CID 65132980

IUPAC2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(O)CSC(C)(C)C)ccc1F
InChIInChI=1S/C13H19FOS/c1-9-7-10(5-6-11(9)14)12(15)8-16-13(2,3)4/h5-7,12,15H,8H2,1-4H3
InChIKeyHMHCQKRJPAQQNV-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.70
Rot. Bonds3

About 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol

2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol (PubChem CID 65132980) has the molecular formula C13H19FOS and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol
PubChem CID65132980
Molecular FormulaC13H19FOS
Molecular Weight242.36 g/mol
Exact Mass242.11
IUPAC Name2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol
SMILESCc1cc(C(O)CSC(C)(C)C)ccc1F
InChIInChI=1S/C13H19FOS/c1-9-7-10(5-6-11(9)14)12(15)8-16-13(2,3)4/h5-7,12,15H,8H2,1-4H3
InChIKeyHMHCQKRJPAQQNV-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol 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

(1R)-2-chloro-1-(4-fluoro-3-methylphenyl)ethanol
CID 93182268
1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 60929106
1-(4-fluoro-3-methylphenyl)-3,5-dimethylhexan-1-ol
CID 114200460
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
1-(4-fluoro-3-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 63410710
3-[tert-butyl(ethyl)amino]-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 82073429
1-(4-fluoro-3-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210363
1-(4-fluoro-3-methylphenyl)-2-(2-methylanilino)ethanol
CID 82121205
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]acetamide
CID 82113315
1-(4-fluoro-3-methylphenyl)-2-(propylamino)ethanol
CID 62772558
(4-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 66260153
2-(2,5-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 61482044

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol?
The IUPAC name of 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol (CID 65132980) is 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol?
The canonical SMILES for 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol is Cc1cc(C(O)CSC(C)(C)C)ccc1F.
What is the InChIKey of 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol?
The InChIKey is HMHCQKRJPAQQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FOS/c1-9-7-10(5-6-11(9)14)12(15)8-16-13(2,3)4/h5-7,12,15H,8H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol?
2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol has a molecular weight of 242.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(4-fluoro-3-methylphenyl)ethanol is sourced from PubChem (CID 65132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).