3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine

C10H12F3NS — CID 60891622

IUPAC3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine
SMILESCc1ccccc1SC(CN)C(F)(F)F
InChIInChI=1S/C10H12F3NS/c1-7-4-2-3-5-8(7)15-9(6-14)10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyCOXQWMLDEINHJK-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.98
Rot. Bonds3

About 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine

3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine (PubChem CID 60891622) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine
PubChem CID60891622
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine
SMILESCc1ccccc1SC(CN)C(F)(F)F
InChIInChI=1S/C10H12F3NS/c1-7-4-2-3-5-8(7)15-9(6-14)10(11,12)13/h2-5,9H,6,14H2,1H3
InChIKeyCOXQWMLDEINHJK-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine (CID 60891622) is 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine is Cc1ccccc1SC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine?
The InChIKey is COXQWMLDEINHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-7-4-2-3-5-8(7)15-9(6-14)10(11,12)13/h2-5,9H,6,14H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine?
3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine has a molecular weight of 235.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 60891622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).