N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide

C12H19NO2S — CID 167600684

IUPACN-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide
SMILESC#CCCC(=O)CCSCCNC(=O)CC
InChIInChI=1S/C12H19NO2S/c1-3-5-6-11(14)7-9-16-10-8-13-12(15)4-2/h1H,4-10H2,2H3,(H,13,15)
InChIKeyZDJCMVLZTZDTBK-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.62
Rot. Bonds9

About N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide

N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide (PubChem CID 167600684) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide
PubChem CID167600684
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide
SMILESC#CCCC(=O)CCSCCNC(=O)CC
InChIInChI=1S/C12H19NO2S/c1-3-5-6-11(14)7-9-16-10-8-13-12(15)4-2/h1H,4-10H2,2H3,(H,13,15)
InChIKeyZDJCMVLZTZDTBK-UHFFFAOYSA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide?
The IUPAC name of N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide (CID 167600684) is N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide.
What is the SMILES notation for N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide?
The canonical SMILES for N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide is C#CCCC(=O)CCSCCNC(=O)CC.
What is the InChIKey of N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide?
The InChIKey is ZDJCMVLZTZDTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-6-11(14)7-9-16-10-8-13-12(15)4-2/h1H,4-10H2,2H3,(H,13,15).
What are the key properties of N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide?
N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide has a molecular weight of 241.36 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxohept-6-ynylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 167600684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).