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

C9H16F2OS — CID 105464341

IUPAC3,3-difluoro-4-(thian-4-yl)butan-2-ol
SMILESCC(O)C(F)(F)CC1CCSCC1
InChIInChI=1S/C9H16F2OS/c1-7(12)9(10,11)6-8-2-4-13-5-3-8/h7-8,12H,2-6H2,1H3
InChIKeyIDXXEWGEZRWPTR-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.54
Rot. Bonds3

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

3,3-difluoro-4-(thian-4-yl)butan-2-ol (PubChem CID 105464341) has the molecular formula C9H16F2OS and a molecular weight of 210.29 g/mol. Its IUPAC name is 3,3-difluoro-4-(thian-4-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-(thian-4-yl)butan-2-ol
PubChem CID105464341
Molecular FormulaC9H16F2OS
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name3,3-difluoro-4-(thian-4-yl)butan-2-ol
SMILESCC(O)C(F)(F)CC1CCSCC1
InChIInChI=1S/C9H16F2OS/c1-7(12)9(10,11)6-8-2-4-13-5-3-8/h7-8,12H,2-6H2,1H3
InChIKeyIDXXEWGEZRWPTR-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
1,1,1-Trifluoro-3-(3-methylcyclohexyl)sulfanylpropan-2-ol
CID 63902082
4-(4,4,4-Trifluorobutyl)thiolan-3-ol
CID 83191539
1-(5,6-Dimethyl-1,4-dithian-2-yl)-5,5,5-trifluoropentan-1-ol
CID 103345191
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
2-Fluoro-3-(thian-4-yl)propan-1-ol
CID 105437755
3-Fluoro-4-(thiolan-3-yl)butan-2-ol
CID 105437756

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(thian-4-yl)butan-2-ol?
The IUPAC name of 3,3-difluoro-4-(thian-4-yl)butan-2-ol (CID 105464341) is 3,3-difluoro-4-(thian-4-yl)butan-2-ol.
What is the SMILES notation for 3,3-difluoro-4-(thian-4-yl)butan-2-ol?
The canonical SMILES for 3,3-difluoro-4-(thian-4-yl)butan-2-ol is CC(O)C(F)(F)CC1CCSCC1.
What is the InChIKey of 3,3-difluoro-4-(thian-4-yl)butan-2-ol?
The InChIKey is IDXXEWGEZRWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2OS/c1-7(12)9(10,11)6-8-2-4-13-5-3-8/h7-8,12H,2-6H2,1H3.
What are the key properties of 3,3-difluoro-4-(thian-4-yl)butan-2-ol?
3,3-difluoro-4-(thian-4-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-4-yl)butan-2-ol is sourced from PubChem (CID 105464341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).