3,3-difluoro-4-(thian-3-yl)butan-2-ol

C9H16F2OS — CID 105464340

IUPAC3,3-difluoro-4-(thian-3-yl)butan-2-ol
SMILESCC(O)C(F)(F)CC1CCCSC1
InChIInChI=1S/C9H16F2OS/c1-7(12)9(10,11)5-8-3-2-4-13-6-8/h7-8,12H,2-6H2,1H3
InChIKeySGIQVCQLYPPOEG-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.54
Rot. Bonds3

About 3,3-difluoro-4-(thian-3-yl)butan-2-ol

3,3-difluoro-4-(thian-3-yl)butan-2-ol (PubChem CID 105464340) has the molecular formula C9H16F2OS and a molecular weight of 210.29 g/mol. Its IUPAC name is 3,3-difluoro-4-(thian-3-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-(thian-3-yl)butan-2-ol
PubChem CID105464340
Molecular FormulaC9H16F2OS
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name3,3-difluoro-4-(thian-3-yl)butan-2-ol
SMILESCC(O)C(F)(F)CC1CCCSC1
InChIInChI=1S/C9H16F2OS/c1-7(12)9(10,11)5-8-3-2-4-13-6-8/h7-8,12H,2-6H2,1H3
InChIKeySGIQVCQLYPPOEG-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
[4-(3,3-Difluorobutylsulfanylmethyl)cyclohexyl]methanol
CID 58329778
(4S)-4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129153599
4-Ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129154393
6-fluoro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
CID 145832934
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-ol
CID 105104596
6,6,6-Trifluoro-1-(thian-4-yl)hexan-2-ol
CID 105120557
2-Fluoro-3-(thian-3-yl)propan-1-ol
CID 105437754
1-Fluoro-1-(thian-3-yl)propan-2-ol
CID 105437758
1-Fluoro-1-(thian-4-yl)propan-2-ol
CID 105437759
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(thian-3-yl)butan-2-ol?
The IUPAC name of 3,3-difluoro-4-(thian-3-yl)butan-2-ol (CID 105464340) is 3,3-difluoro-4-(thian-3-yl)butan-2-ol.
What is the SMILES notation for 3,3-difluoro-4-(thian-3-yl)butan-2-ol?
The canonical SMILES for 3,3-difluoro-4-(thian-3-yl)butan-2-ol is CC(O)C(F)(F)CC1CCCSC1.
What is the InChIKey of 3,3-difluoro-4-(thian-3-yl)butan-2-ol?
The InChIKey is SGIQVCQLYPPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2OS/c1-7(12)9(10,11)5-8-3-2-4-13-6-8/h7-8,12H,2-6H2,1H3.
What are the key properties of 3,3-difluoro-4-(thian-3-yl)butan-2-ol?
3,3-difluoro-4-(thian-3-yl)butan-2-ol has a molecular weight of 210.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(thian-3-yl)butan-2-ol is sourced from PubChem (CID 105464340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).