2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine

C9H16F3NS — CID 79957239

IUPAC2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESCC1SCCCC1NCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-7-8(3-2-6-14-7)13-5-4-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyWCYNSLHUHZFCTJ-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine

2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine (PubChem CID 79957239) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine
PubChem CID79957239
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESCC1SCCCC1NCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-7-8(3-2-6-14-7)13-5-4-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyWCYNSLHUHZFCTJ-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine (CID 79957239) is 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine is CC1SCCCC1NCCC(F)(F)F.
What is the InChIKey of 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The InChIKey is WCYNSLHUHZFCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-7-8(3-2-6-14-7)13-5-4-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine has a molecular weight of 227.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3,3,3-trifluoropropyl)thian-3-amine is sourced from PubChem (CID 79957239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).