1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol

C9H16F3NOS — CID 80600884

IUPAC1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)8(14)6-13-5-7-3-1-2-4-15-7/h7-8,13-14H,1-6H2
InChIKeyIFJSIGIVNOJHPR-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.78
Rot. Bonds4

About 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol

1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol (PubChem CID 80600884) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol
PubChem CID80600884
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)8(14)6-13-5-7-3-1-2-4-15-7/h7-8,13-14H,1-6H2
InChIKeyIFJSIGIVNOJHPR-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol (CID 80600884) is 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol is OC(CNCC1CCCCS1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol?
The InChIKey is IFJSIGIVNOJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c10-9(11,12)8(14)6-13-5-7-3-1-2-4-15-7/h7-8,13-14H,1-6H2.
What are the key properties of 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol?
1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol has a molecular weight of 243.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(thian-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 80600884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).