[3-(2,2-difluoropropyl)thian-4-yl]methanol

C9H16F2OS — CID 115027026

IUPAC[3-(2,2-difluoropropyl)thian-4-yl]methanol
SMILESCC(F)(F)CC1CSCCC1CO
InChIInChI=1S/C9H16F2OS/c1-9(10,11)4-8-6-13-3-2-7(8)5-12/h7-8,12H,2-6H2,1H3
InChIKeyFCNUUBYAABAJQX-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.39
Rot. Bonds3

About [3-(2,2-difluoropropyl)thian-4-yl]methanol

[3-(2,2-difluoropropyl)thian-4-yl]methanol (PubChem CID 115027026) has the molecular formula C9H16F2OS and a molecular weight of 210.29 g/mol. Its IUPAC name is [3-(2,2-difluoropropyl)thian-4-yl]methanol.

Molecular Properties

Compound Name[3-(2,2-difluoropropyl)thian-4-yl]methanol
PubChem CID115027026
Molecular FormulaC9H16F2OS
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name[3-(2,2-difluoropropyl)thian-4-yl]methanol
SMILESCC(F)(F)CC1CSCCC1CO
InChIInChI=1S/C9H16F2OS/c1-9(10,11)4-8-6-13-3-2-7(8)5-12/h7-8,12H,2-6H2,1H3
InChIKeyFCNUUBYAABAJQX-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropyl)thian-4-yl]methanol?
The IUPAC name of [3-(2,2-difluoropropyl)thian-4-yl]methanol (CID 115027026) is [3-(2,2-difluoropropyl)thian-4-yl]methanol.
What is the SMILES notation for [3-(2,2-difluoropropyl)thian-4-yl]methanol?
The canonical SMILES for [3-(2,2-difluoropropyl)thian-4-yl]methanol is CC(F)(F)CC1CSCCC1CO.
What is the InChIKey of [3-(2,2-difluoropropyl)thian-4-yl]methanol?
The InChIKey is FCNUUBYAABAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2OS/c1-9(10,11)4-8-6-13-3-2-7(8)5-12/h7-8,12H,2-6H2,1H3.
What are the key properties of [3-(2,2-difluoropropyl)thian-4-yl]methanol?
[3-(2,2-difluoropropyl)thian-4-yl]methanol has a molecular weight of 210.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropyl)thian-4-yl]methanol is sourced from PubChem (CID 115027026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).