2,2-difluoro-2-(thian-4-yl)ethanol

C7H12F2OS — CID 105440137

IUPAC2,2-difluoro-2-(thian-4-yl)ethanol
SMILESOCC(F)(F)C1CCSCC1
InChIInChI=1S/C7H12F2OS/c8-7(9,5-10)6-1-3-11-4-2-6/h6,10H,1-5H2
InChIKeyNNJLLORQXDYMCF-UHFFFAOYSA-N
MW182.23 g/mol
LogP1.76
Rot. Bonds2

About 2,2-difluoro-2-(thian-4-yl)ethanol

2,2-difluoro-2-(thian-4-yl)ethanol (PubChem CID 105440137) has the molecular formula C7H12F2OS and a molecular weight of 182.23 g/mol. Its IUPAC name is 2,2-difluoro-2-(thian-4-yl)ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-(thian-4-yl)ethanol
PubChem CID105440137
Molecular FormulaC7H12F2OS
Molecular Weight182.23 g/mol
Exact Mass182.06
IUPAC Name2,2-difluoro-2-(thian-4-yl)ethanol
SMILESOCC(F)(F)C1CCSCC1
InChIInChI=1S/C7H12F2OS/c8-7(9,5-10)6-1-3-11-4-2-6/h6,10H,1-5H2
InChIKeyNNJLLORQXDYMCF-UHFFFAOYSA-N
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Hydroxymethyl)tetrahydro-2H-thiopyran
CID 20143654
(Thian-3-yl)methanol
CID 21959000
3-(Trifluoromethyl)tetrahydro-2 H-thiopyran-2-ol
CID 162787536
2,2,2-trifluoro-1-(tetrahydro-2H-thiopyran-4-yl)ethanol
CID 67403439
2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
(4-Fluorothian-4-yl)methanol
CID 84020828
(3-Fluorothian-3-yl)methanol
CID 84020829
2-(4-Fluorothian-4-yl)ethanol
CID 84651962
[4-(Fluoromethyl)thian-4-yl]methanol
CID 84764831
[4-(Difluoromethyl)thian-4-yl]methanol
CID 84768778
[4-(1,1-Difluoroethyl)thian-4-yl]methanol
CID 84774021
2-(4-Fluorothiolan-3-yl)ethanol
CID 105429477

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(thian-4-yl)ethanol?
The IUPAC name of 2,2-difluoro-2-(thian-4-yl)ethanol (CID 105440137) is 2,2-difluoro-2-(thian-4-yl)ethanol.
What is the SMILES notation for 2,2-difluoro-2-(thian-4-yl)ethanol?
The canonical SMILES for 2,2-difluoro-2-(thian-4-yl)ethanol is OCC(F)(F)C1CCSCC1.
What is the InChIKey of 2,2-difluoro-2-(thian-4-yl)ethanol?
The InChIKey is NNJLLORQXDYMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2OS/c8-7(9,5-10)6-1-3-11-4-2-6/h6,10H,1-5H2.
What are the key properties of 2,2-difluoro-2-(thian-4-yl)ethanol?
2,2-difluoro-2-(thian-4-yl)ethanol has a molecular weight of 182.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(thian-4-yl)ethanol is sourced from PubChem (CID 105440137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).