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

C7H15NO4S — CID 174684921

IUPAC1-acetyloxy-4-[methyl(sulfino)amino]butane
SMILESCC(=O)OCCCCN(C)S(=O)O
InChIInChI=1S/C7H15NO4S/c1-7(9)12-6-4-3-5-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyWXEKKSKUIXMISV-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.40
Rot. Bonds6

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

1-acetyloxy-4-[methyl(sulfino)amino]butane (PubChem CID 174684921) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-acetyloxy-4-[methyl(sulfino)amino]butane.

Molecular Properties

Compound Name1-acetyloxy-4-[methyl(sulfino)amino]butane
PubChem CID174684921
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name1-acetyloxy-4-[methyl(sulfino)amino]butane
SMILESCC(=O)OCCCCN(C)S(=O)O
InChIInChI=1S/C7H15NO4S/c1-7(9)12-6-4-3-5-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyWXEKKSKUIXMISV-UHFFFAOYSA-N
XLogP0.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.40
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-[methyl(sulfino)amino]butane?
The IUPAC name of 1-acetyloxy-4-[methyl(sulfino)amino]butane (CID 174684921) is 1-acetyloxy-4-[methyl(sulfino)amino]butane.
What is the SMILES notation for 1-acetyloxy-4-[methyl(sulfino)amino]butane?
The canonical SMILES for 1-acetyloxy-4-[methyl(sulfino)amino]butane is CC(=O)OCCCCN(C)S(=O)O.
What is the InChIKey of 1-acetyloxy-4-[methyl(sulfino)amino]butane?
The InChIKey is WXEKKSKUIXMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-7(9)12-6-4-3-5-8(2)13(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 1-acetyloxy-4-[methyl(sulfino)amino]butane?
1-acetyloxy-4-[methyl(sulfino)amino]butane has a molecular weight of 209.27 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-4-[methyl(sulfino)amino]butane is sourced from PubChem (CID 174684921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).