3-(trifluoromethyl)thian-2-ol

C6H9F3OS — CID 162787536

IUPAC3-(trifluoromethyl)thian-2-ol
SMILESOC1SCCCC1C(F)(F)F
InChIInChI=1S/C6H9F3OS/c7-6(8,9)4-2-1-3-11-5(4)10/h4-5,10H,1-3H2
InChIKeyMRLXSDDKJODWIR-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.01
Rot. Bonds

About 3-(trifluoromethyl)thian-2-ol

3-(trifluoromethyl)thian-2-ol (PubChem CID 162787536) has the molecular formula C6H9F3OS and a molecular weight of 186.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)thian-2-ol.

Molecular Properties

Compound Name3-(trifluoromethyl)thian-2-ol
PubChem CID162787536
Molecular FormulaC6H9F3OS
Molecular Weight186.20 g/mol
Exact Mass186.03
IUPAC Name3-(trifluoromethyl)thian-2-ol
SMILESOC1SCCCC1C(F)(F)F
InChIInChI=1S/C6H9F3OS/c7-6(8,9)4-2-1-3-11-5(4)10/h4-5,10H,1-3H2
InChIKeyMRLXSDDKJODWIR-UHFFFAOYSA-N
XLogP2.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Thian-3-yl)methanol
CID 21959000
[2-(Trifluoromethyl)thiolan-2-yl]methanol
CID 165646484
2,2,2-trifluoro-1-(tetrahydro-2H-thiopyran-4-yl)ethanol
CID 67403439
(4-Fluorothian-4-yl)methanol
CID 84020828
(3-Fluorothian-3-yl)methanol
CID 84020829
2-(4-Fluorothian-4-yl)ethanol
CID 84651962
[4-(Difluoromethyl)thian-4-yl]methanol
CID 84768778
2-(3-Fluorothian-4-yl)ethanol
CID 105432506
2-Fluoro-2-(thian-3-yl)ethanol
CID 105432509
2-Fluoro-2-(thian-4-yl)ethanol
CID 105432510
2-(4,4-Difluorothiolan-3-yl)ethanol
CID 105433783
2,2-Difluoro-2-(thiolan-3-yl)ethan-1-ol
CID 105433784

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)thian-2-ol?
The IUPAC name of 3-(trifluoromethyl)thian-2-ol (CID 162787536) is 3-(trifluoromethyl)thian-2-ol.
What is the SMILES notation for 3-(trifluoromethyl)thian-2-ol?
The canonical SMILES for 3-(trifluoromethyl)thian-2-ol is OC1SCCCC1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)thian-2-ol?
The InChIKey is MRLXSDDKJODWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3OS/c7-6(8,9)4-2-1-3-11-5(4)10/h4-5,10H,1-3H2.
What are the key properties of 3-(trifluoromethyl)thian-2-ol?
3-(trifluoromethyl)thian-2-ol has a molecular weight of 186.20 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)thian-2-ol is sourced from PubChem (CID 162787536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).