2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol

C11H13ClF2OS — CID 105425028

IUPAC2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol
SMILESCC(C)Sc1ccc(C(F)(F)CO)cc1Cl
InChIInChI=1S/C11H13ClF2OS/c1-7(2)16-10-4-3-8(5-9(10)12)11(13,14)6-15/h3-5,7,15H,6H2,1-2H3
InChIKeyXGJKIFDRKUDINN-UHFFFAOYSA-N
MW266.74 g/mol
LogP3.92
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol

2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol (PubChem CID 105425028) has the molecular formula C11H13ClF2OS and a molecular weight of 266.74 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol
PubChem CID105425028
Molecular FormulaC11H13ClF2OS
Molecular Weight266.74 g/mol
Exact Mass266.03
IUPAC Name2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol
SMILESCC(C)Sc1ccc(C(F)(F)CO)cc1Cl
InChIInChI=1S/C11H13ClF2OS/c1-7(2)16-10-4-3-8(5-9(10)12)11(13,14)6-15/h3-5,7,15H,6H2,1-2H3
InChIKeyXGJKIFDRKUDINN-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.74
LogP ≤ 53.92
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-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol?
The IUPAC name of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol (CID 105425028) is 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol is CC(C)Sc1ccc(C(F)(F)CO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol?
The InChIKey is XGJKIFDRKUDINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2OS/c1-7(2)16-10-4-3-8(5-9(10)12)11(13,14)6-15/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol?
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol has a molecular weight of 266.74 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2,2-difluoroethanol is sourced from PubChem (CID 105425028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).