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

C9H16F3NOS — CID 79951376

IUPAC[2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
SMILESCC1SCCCC1(CO)NCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-7-8(6-14,3-2-4-15-7)13-5-9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyMEWZLGYFCPYZIW-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.78
Rot. Bonds3

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

[2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol (PubChem CID 79951376) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol.

Molecular Properties

Compound Name[2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
PubChem CID79951376
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name[2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol
SMILESCC1SCCCC1(CO)NCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-7-8(6-14,3-2-4-15-7)13-5-9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyMEWZLGYFCPYZIW-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The IUPAC name of [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol (CID 79951376) is [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol.
What is the SMILES notation for [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The canonical SMILES for [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol is CC1SCCCC1(CO)NCC(F)(F)F.
What is the InChIKey of [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
The InChIKey is MEWZLGYFCPYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-7-8(6-14,3-2-4-15-7)13-5-9(10,11)12/h7,13-14H,2-6H2,1H3.
What are the key properties of [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol?
[2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol has a molecular weight of 243.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2,2,2-trifluoroethylamino)thian-3-yl]methanol is sourced from PubChem (CID 79951376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).