N-heptyl-2-methylsulfanyl-4-oxobutanamide

C12H23NO2S — CID 155243206

IUPACN-heptyl-2-methylsulfanyl-4-oxobutanamide
SMILESCCCCCCCNC(=O)C(CC=O)SC
InChIInChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(15)11(16-2)8-10-14/h10-11H,3-9H2,1-2H3,(H,13,15)
InChIKeyZKMOSFKWVNQCHS-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.39
Rot. Bonds10

About N-heptyl-2-methylsulfanyl-4-oxobutanamide

N-heptyl-2-methylsulfanyl-4-oxobutanamide (PubChem CID 155243206) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-heptyl-2-methylsulfanyl-4-oxobutanamide.

Molecular Properties

Compound NameN-heptyl-2-methylsulfanyl-4-oxobutanamide
PubChem CID155243206
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-heptyl-2-methylsulfanyl-4-oxobutanamide
SMILESCCCCCCCNC(=O)C(CC=O)SC
InChIInChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(15)11(16-2)8-10-14/h10-11H,3-9H2,1-2H3,(H,13,15)
InChIKeyZKMOSFKWVNQCHS-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-methylsulfanyl-4-oxobutanamide?
The IUPAC name of N-heptyl-2-methylsulfanyl-4-oxobutanamide (CID 155243206) is N-heptyl-2-methylsulfanyl-4-oxobutanamide.
What is the SMILES notation for N-heptyl-2-methylsulfanyl-4-oxobutanamide?
The canonical SMILES for N-heptyl-2-methylsulfanyl-4-oxobutanamide is CCCCCCCNC(=O)C(CC=O)SC.
What is the InChIKey of N-heptyl-2-methylsulfanyl-4-oxobutanamide?
The InChIKey is ZKMOSFKWVNQCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-12(15)11(16-2)8-10-14/h10-11H,3-9H2,1-2H3,(H,13,15).
What are the key properties of N-heptyl-2-methylsulfanyl-4-oxobutanamide?
N-heptyl-2-methylsulfanyl-4-oxobutanamide has a molecular weight of 245.39 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-methylsulfanyl-4-oxobutanamide is sourced from PubChem (CID 155243206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).