1-[acetyl(sulfinato)amino]butane

C6H12NO3S- — CID 57278873

IUPAC1-[acetyl(sulfinato)amino]butane
SMILESCCCCN(C(C)=O)S(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-3-4-5-7(6(2)8)11(9)10/h3-5H2,1-2H3,(H,9,10)/p-1
InChIKeyRPNZNFCCHKJCMZ-UHFFFAOYSA-M
MW178.23 g/mol
LogP0.43
Rot. Bonds4

About 1-[acetyl(sulfinato)amino]butane

1-[acetyl(sulfinato)amino]butane (PubChem CID 57278873) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-[acetyl(sulfinato)amino]butane.

Molecular Properties

Compound Name1-[acetyl(sulfinato)amino]butane
PubChem CID57278873
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name1-[acetyl(sulfinato)amino]butane
SMILESCCCCN(C(C)=O)S(=O)[O-]
InChIInChI=1S/C6H13NO3S/c1-3-4-5-7(6(2)8)11(9)10/h3-5H2,1-2H3,(H,9,10)/p-1
InChIKeyRPNZNFCCHKJCMZ-UHFFFAOYSA-M
XLogP0.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(sulfinato)amino]butane?
The IUPAC name of 1-[acetyl(sulfinato)amino]butane (CID 57278873) is 1-[acetyl(sulfinato)amino]butane.
What is the SMILES notation for 1-[acetyl(sulfinato)amino]butane?
The canonical SMILES for 1-[acetyl(sulfinato)amino]butane is CCCCN(C(C)=O)S(=O)[O-].
What is the InChIKey of 1-[acetyl(sulfinato)amino]butane?
The InChIKey is RPNZNFCCHKJCMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c1-3-4-5-7(6(2)8)11(9)10/h3-5H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 1-[acetyl(sulfinato)amino]butane?
1-[acetyl(sulfinato)amino]butane has a molecular weight of 178.23 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(sulfinato)amino]butane is sourced from PubChem (CID 57278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).