[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol

C8H14F3NOS — CID 62872043

IUPAC[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
SMILESOCC1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)4-12-7(5-13)2-1-3-14-6-7/h12-13H,1-6H2
InChIKeyMTNTVHBQACZFLJ-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.40
Rot. Bonds3

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

[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol (PubChem CID 62872043) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
PubChem CID62872043
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
SMILESOCC1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)4-12-7(5-13)2-1-3-14-6-7/h12-13H,1-6H2
InChIKeyMTNTVHBQACZFLJ-UHFFFAOYSA-N
XLogP1.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The IUPAC name of [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol (CID 62872043) is [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol.
What is the SMILES notation for [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The canonical SMILES for [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol is OCC1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The InChIKey is MTNTVHBQACZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c9-8(10,11)4-12-7(5-13)2-1-3-14-6-7/h12-13H,1-6H2.
What are the key properties of [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
[3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol has a molecular weight of 229.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol is sourced from PubChem (CID 62872043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).