[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate

C15H16N2O3S — CID 7152392

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C15H16N2O3S/c1-10-5-3-4-6-14(10)21-9-15(19)20-8-13(18)12(7-16)11(2)17/h3-6,12,17H,8-9H2,1-2H3/b17-11+/t12-/m1/s1
InChIKeyCHNRMIPYEMWXJI-PBSOMRJOSA-N
MW304.37 g/mol
LogP2.38
Rot. Bonds7

About [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate

[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7152392) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7152392
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)CSc1ccccc1C
InChIInChI=1S/C15H16N2O3S/c1-10-5-3-4-6-14(10)21-9-15(19)20-8-13(18)12(7-16)11(2)17/h3-6,12,17H,8-9H2,1-2H3/b17-11+/t12-/m1/s1
InChIKeyCHNRMIPYEMWXJI-PBSOMRJOSA-N
XLogP2.38
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate (CID 7152392) is [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)CSc1ccccc1C.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is CHNRMIPYEMWXJI-PBSOMRJOSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-5-3-4-6-14(10)21-9-15(19)20-8-13(18)12(7-16)11(2)17/h3-6,12,17H,8-9H2,1-2H3/b17-11+/t12-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 304.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7152392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).