1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol

C14H18F2OS — CID 107516261

IUPAC1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol
SMILESCc1ccc(C(O)CC2CCSCC2)c(F)c1F
InChIInChI=1S/C14H18F2OS/c1-9-2-3-11(14(16)13(9)15)12(17)8-10-4-6-18-7-5-10/h2-3,10,12,17H,4-8H2,1H3
InChIKeyKFPYXDKILULVMC-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.84
Rot. Bonds3

About 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol

1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol (PubChem CID 107516261) has the molecular formula C14H18F2OS and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol
PubChem CID107516261
Molecular FormulaC14H18F2OS
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol
SMILESCc1ccc(C(O)CC2CCSCC2)c(F)c1F
InChIInChI=1S/C14H18F2OS/c1-9-2-3-11(14(16)13(9)15)12(17)8-10-4-6-18-7-5-10/h2-3,10,12,17H,4-8H2,1H3
InChIKeyKFPYXDKILULVMC-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(thian-4-yl)-1-(2,4,5-trimethylphenyl)ethanol
CID 105103480
1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105377602
1-(4-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105131232
2-cyclopentyl-1-(5-fluoro-2-methylphenyl)ethanol
CID 62608273
(1R)-2-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 131568971
(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanol
CID 107516176
1-(5-bromo-2-methylphenyl)-2-cyclopropylethanol
CID 115803918
1-(2,3-difluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 107512869
N-ethyl-2-(thian-4-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105146575
2-cyclohexyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 107515963
1-(6-methyl-3-pyridinyl)-2-(thian-4-yl)ethanol
CID 105096815
1-(3-methyltriazol-4-yl)-2-(thian-4-yl)ethanol
CID 105128683

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol (CID 107516261) is 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol is Cc1ccc(C(O)CC2CCSCC2)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol?
The InChIKey is KFPYXDKILULVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2OS/c1-9-2-3-11(14(16)13(9)15)12(17)8-10-4-6-18-7-5-10/h2-3,10,12,17H,4-8H2,1H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol?
1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol has a molecular weight of 272.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol is sourced from PubChem (CID 107516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).