(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one

C12H17NOS — CID 57166858

IUPAC(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one
SMILESCSCC[C@H](N)C(=O)Cc1ccccc1
InChIInChI=1S/C12H17NOS/c1-15-8-7-11(13)12(14)9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1
InChIKeySDXAAMURDVDANI-NSHDSACASA-N
MW223.34 g/mol
LogP1.88
Rot. Bonds6

About (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one

(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one (PubChem CID 57166858) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one
PubChem CID57166858
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one
SMILESCSCC[C@H](N)C(=O)Cc1ccccc1
InChIInChI=1S/C12H17NOS/c1-15-8-7-11(13)12(14)9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1
InChIKeySDXAAMURDVDANI-NSHDSACASA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one (CID 57166858) is (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one.
What is the SMILES notation for (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The canonical SMILES for (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one is CSCC[C@H](N)C(=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The InChIKey is SDXAAMURDVDANI-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NOS/c1-15-8-7-11(13)12(14)9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
(3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one has a molecular weight of 223.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylsulfanyl-1-phenylpentan-2-one is sourced from PubChem (CID 57166858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).