3-amino-5-methylsulfanyl-1-phenylpentan-2-one

C12H17NOS — CID 18399509

IUPAC3-amino-5-methylsulfanyl-1-phenylpentan-2-one
SMILESCSCCC(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
InChIKeySDXAAMURDVDANI-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.88
Rot. Bonds6

About 3-amino-5-methylsulfanyl-1-phenylpentan-2-one

3-amino-5-methylsulfanyl-1-phenylpentan-2-one (PubChem CID 18399509) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-amino-5-methylsulfanyl-1-phenylpentan-2-one.

Molecular Properties

Compound Name3-amino-5-methylsulfanyl-1-phenylpentan-2-one
PubChem CID18399509
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-amino-5-methylsulfanyl-1-phenylpentan-2-one
SMILESCSCCC(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
InChIKeySDXAAMURDVDANI-UHFFFAOYSA-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 3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The IUPAC name of 3-amino-5-methylsulfanyl-1-phenylpentan-2-one (CID 18399509) is 3-amino-5-methylsulfanyl-1-phenylpentan-2-one.
What is the SMILES notation for 3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The canonical SMILES for 3-amino-5-methylsulfanyl-1-phenylpentan-2-one is CSCCC(N)C(=O)Cc1ccccc1.
What is the InChIKey of 3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
The InChIKey is SDXAAMURDVDANI-UHFFFAOYSA-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.
What are the key properties of 3-amino-5-methylsulfanyl-1-phenylpentan-2-one?
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 3-amino-5-methylsulfanyl-1-phenylpentan-2-one is sourced from PubChem (CID 18399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).