3-[2-(thietan-3-yl)phenyl]butan-1-amine

C13H19NS — CID 117317148

IUPAC3-[2-(thietan-3-yl)phenyl]butan-1-amine
SMILESCC(CCN)c1ccccc1C1CSC1
InChIInChI=1S/C13H19NS/c1-10(6-7-14)12-4-2-3-5-13(12)11-8-15-9-11/h2-5,10-11H,6-9,14H2,1H3
InChIKeyFEHOUXXCNNSMTQ-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.97
Rot. Bonds4

About 3-[2-(thietan-3-yl)phenyl]butan-1-amine

3-[2-(thietan-3-yl)phenyl]butan-1-amine (PubChem CID 117317148) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[2-(thietan-3-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(thietan-3-yl)phenyl]butan-1-amine
PubChem CID117317148
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[2-(thietan-3-yl)phenyl]butan-1-amine
SMILESCC(CCN)c1ccccc1C1CSC1
InChIInChI=1S/C13H19NS/c1-10(6-7-14)12-4-2-3-5-13(12)11-8-15-9-11/h2-5,10-11H,6-9,14H2,1H3
InChIKeyFEHOUXXCNNSMTQ-UHFFFAOYSA-N
XLogP2.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-(thietan-3-yl)phenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thietan-3-yl)phenyl]butan-1-amine?
The IUPAC name of 3-[2-(thietan-3-yl)phenyl]butan-1-amine (CID 117317148) is 3-[2-(thietan-3-yl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[2-(thietan-3-yl)phenyl]butan-1-amine?
The canonical SMILES for 3-[2-(thietan-3-yl)phenyl]butan-1-amine is CC(CCN)c1ccccc1C1CSC1.
What is the InChIKey of 3-[2-(thietan-3-yl)phenyl]butan-1-amine?
The InChIKey is FEHOUXXCNNSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(6-7-14)12-4-2-3-5-13(12)11-8-15-9-11/h2-5,10-11H,6-9,14H2,1H3.
What are the key properties of 3-[2-(thietan-3-yl)phenyl]butan-1-amine?
3-[2-(thietan-3-yl)phenyl]butan-1-amine has a molecular weight of 221.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thietan-3-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117317148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).