3-(2-nitrosoethylsulfanyl)butanamide

C6H12N2O2S — CID 57277581

IUPAC3-(2-nitrosoethylsulfanyl)butanamide
SMILESCC(CC(N)=O)SCCN=O
InChIInChI=1S/C6H12N2O2S/c1-5(4-6(7)9)11-3-2-8-10/h5H,2-4H2,1H3,(H2,7,9)
InChIKeyWLKRLEZVQNOBCM-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.75
Rot. Bonds6

About 3-(2-nitrosoethylsulfanyl)butanamide

3-(2-nitrosoethylsulfanyl)butanamide (PubChem CID 57277581) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(2-nitrosoethylsulfanyl)butanamide.

Molecular Properties

Compound Name3-(2-nitrosoethylsulfanyl)butanamide
PubChem CID57277581
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name3-(2-nitrosoethylsulfanyl)butanamide
SMILESCC(CC(N)=O)SCCN=O
InChIInChI=1S/C6H12N2O2S/c1-5(4-6(7)9)11-3-2-8-10/h5H,2-4H2,1H3,(H2,7,9)
InChIKeyWLKRLEZVQNOBCM-UHFFFAOYSA-N
XLogP0.75
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-methylbutanamide
CID 87933309
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
propyl 3-propylsulfanylbutanoate
CID 88902575
3-propylsulfanylbutanehydrazide
CID 63582677
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
CID 63582149
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
(3S)-3-aminobutanamide;hydrochloride
CID 57478871
ethyl 3-octylsulfanylbutanoate
CID 101473802
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrosoethylsulfanyl)butanamide?
The IUPAC name of 3-(2-nitrosoethylsulfanyl)butanamide (CID 57277581) is 3-(2-nitrosoethylsulfanyl)butanamide.
What is the SMILES notation for 3-(2-nitrosoethylsulfanyl)butanamide?
The canonical SMILES for 3-(2-nitrosoethylsulfanyl)butanamide is CC(CC(N)=O)SCCN=O.
What is the InChIKey of 3-(2-nitrosoethylsulfanyl)butanamide?
The InChIKey is WLKRLEZVQNOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-5(4-6(7)9)11-3-2-8-10/h5H,2-4H2,1H3,(H2,7,9).
What are the key properties of 3-(2-nitrosoethylsulfanyl)butanamide?
3-(2-nitrosoethylsulfanyl)butanamide has a molecular weight of 176.24 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrosoethylsulfanyl)butanamide is sourced from PubChem (CID 57277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).