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

C8H16NO4S- — CID 174673293

IUPAC1-acetyloxy-4-[ethyl(sulfinato)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)/p-1
InChIKeyRSTDPMBOCHRNCW-UHFFFAOYSA-M
MW222.29 g/mol
LogP0.45
Rot. Bonds7

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

1-acetyloxy-4-[ethyl(sulfinato)amino]butane (PubChem CID 174673293) has the molecular formula C8H16NO4S- and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-acetyloxy-4-[ethyl(sulfinato)amino]butane.

Molecular Properties

Compound Name1-acetyloxy-4-[ethyl(sulfinato)amino]butane
PubChem CID174673293
Molecular FormulaC8H16NO4S-
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name1-acetyloxy-4-[ethyl(sulfinato)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)/p-1
InChIKeyRSTDPMBOCHRNCW-UHFFFAOYSA-M
XLogP0.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(sulfinato)amino]butane?
The IUPAC name of 1-acetyloxy-4-[ethyl(sulfinato)amino]butane (CID 174673293) is 1-acetyloxy-4-[ethyl(sulfinato)amino]butane.
What is the SMILES notation for 1-acetyloxy-4-[ethyl(sulfinato)amino]butane?
The canonical SMILES for 1-acetyloxy-4-[ethyl(sulfinato)amino]butane is CCN(CCCCOC(C)=O)S(=O)[O-].
What is the InChIKey of 1-acetyloxy-4-[ethyl(sulfinato)amino]butane?
The InChIKey is RSTDPMBOCHRNCW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-acetyloxy-4-[ethyl(sulfinato)amino]butane?
1-acetyloxy-4-[ethyl(sulfinato)amino]butane has a molecular weight of 222.29 g/mol, XLogP of 0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-4-[ethyl(sulfinato)amino]butane is sourced from PubChem (CID 174673293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).