3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one

C12H15NOS — CID 117316972

IUPAC3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(C2CSC2)c1
InChIInChI=1S/C12H15NOS/c13-5-4-12(14)10-3-1-2-9(6-10)11-7-15-8-11/h1-3,6,11H,4-5,7-8,13H2
InChIKeyBMPQKYANSNAIOY-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.05
Rot. Bonds4

About 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one

3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one (PubChem CID 117316972) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
PubChem CID117316972
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(C2CSC2)c1
InChIInChI=1S/C12H15NOS/c13-5-4-12(14)10-3-1-2-9(6-10)11-7-15-8-11/h1-3,6,11H,4-5,7-8,13H2
InChIKeyBMPQKYANSNAIOY-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117365936
3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
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1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
2-[3-(thietan-3-yl)phenyl]ethanamine
CID 83830582
2-amino-1-(3-cyclohexylphenyl)ethanone
CID 83836181
3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
CID 117377608
2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
CID 79979795
1-[3-(thiolan-3-yl)phenyl]ethanone
CID 84779240
1-(3-cyclobutylphenyl)-2-thiomorpholin-3-ylethanone
CID 114607644
3-amino-1-[3-(fluoromethyl)phenyl]propan-1-one
CID 117278674

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one (CID 117316972) is 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one is NCCC(=O)c1cccc(C2CSC2)c1.
What is the InChIKey of 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one?
The InChIKey is BMPQKYANSNAIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c13-5-4-12(14)10-3-1-2-9(6-10)11-7-15-8-11/h1-3,6,11H,4-5,7-8,13H2.
What are the key properties of 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one?
3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one has a molecular weight of 221.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one is sourced from PubChem (CID 117316972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).