1-acetyloxy-4-[ethyl(sulfino)amino]butane

C8H17NO4S — CID 174673294

IUPAC1-acetyloxy-4-[ethyl(sulfino)amino]butane
SMILESCCN(CCCCOC(C)=O)S(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-9(14(11)12)6-4-5-7-13-8(2)10/h3-7H2,1-2H3,(H,11,12)
InChIKeyRSTDPMBOCHRNCW-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.79
Rot. Bonds7

About 1-acetyloxy-4-[ethyl(sulfino)amino]butane

1-acetyloxy-4-[ethyl(sulfino)amino]butane (PubChem CID 174673294) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-acetyloxy-4-[ethyl(sulfino)amino]butane.

Molecular Properties

Compound Name1-acetyloxy-4-[ethyl(sulfino)amino]butane
PubChem CID174673294
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name1-acetyloxy-4-[ethyl(sulfino)amino]butane
SMILESCCN(CCCCOC(C)=O)S(=O)O
InChIInChI=1S/C8H17NO4S/c1-3-9(14(11)12)6-4-5-7-13-8(2)10/h3-7H2,1-2H3,(H,11,12)
InChIKeyRSTDPMBOCHRNCW-UHFFFAOYSA-N
XLogP0.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-4-[ethyl(sulfino)amino]butane?
The IUPAC name of 1-acetyloxy-4-[ethyl(sulfino)amino]butane (CID 174673294) is 1-acetyloxy-4-[ethyl(sulfino)amino]butane.
What is the SMILES notation for 1-acetyloxy-4-[ethyl(sulfino)amino]butane?
The canonical SMILES for 1-acetyloxy-4-[ethyl(sulfino)amino]butane is CCN(CCCCOC(C)=O)S(=O)O.
What is the InChIKey of 1-acetyloxy-4-[ethyl(sulfino)amino]butane?
The InChIKey is RSTDPMBOCHRNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-9(14(11)12)6-4-5-7-13-8(2)10/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 1-acetyloxy-4-[ethyl(sulfino)amino]butane?
1-acetyloxy-4-[ethyl(sulfino)amino]butane has a molecular weight of 223.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-4-[ethyl(sulfino)amino]butane is sourced from PubChem (CID 174673294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).