2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol

C9H9ClF2OS — CID 105425026

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol
SMILESCSc1ccc(C(F)(F)CO)cc1Cl
InChIInChI=1S/C9H9ClF2OS/c1-14-8-3-2-6(4-7(8)10)9(11,12)5-13/h2-4,13H,5H2,1H3
InChIKeyMAJTXHURUWOFPJ-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol

2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol (PubChem CID 105425026) has the molecular formula C9H9ClF2OS and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol
PubChem CID105425026
Molecular FormulaC9H9ClF2OS
Molecular Weight238.69 g/mol
Exact Mass238.00
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol
SMILESCSc1ccc(C(F)(F)CO)cc1Cl
InChIInChI=1S/C9H9ClF2OS/c1-14-8-3-2-6(4-7(8)10)9(11,12)5-13/h2-4,13H,5H2,1H3
InChIKeyMAJTXHURUWOFPJ-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol (CID 105425026) is 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol is CSc1ccc(C(F)(F)CO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol?
The InChIKey is MAJTXHURUWOFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2OS/c1-14-8-3-2-6(4-7(8)10)9(11,12)5-13/h2-4,13H,5H2,1H3.
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol?
2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol has a molecular weight of 238.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-2,2-difluoroethanol is sourced from PubChem (CID 105425026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).