2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane

C10H21NO4S — CID 174684992

IUPAC2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane
SMILESCN(CCCCOC(=O)C(C)(C)C)S(=O)O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)9(12)15-8-6-5-7-11(4)16(13)14/h5-8H2,1-4H3,(H,13,14)
InChIKeyCGCPIDFRZUJFQK-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.42
Rot. Bonds6

About 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane

2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane (PubChem CID 174684992) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane
PubChem CID174684992
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane
SMILESCN(CCCCOC(=O)C(C)(C)C)S(=O)O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)9(12)15-8-6-5-7-11(4)16(13)14/h5-8H2,1-4H3,(H,13,14)
InChIKeyCGCPIDFRZUJFQK-UHFFFAOYSA-N
XLogP1.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.42
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 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane?
The IUPAC name of 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane (CID 174684992) is 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane.
What is the SMILES notation for 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane?
The canonical SMILES for 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane is CN(CCCCOC(=O)C(C)(C)C)S(=O)O.
What is the InChIKey of 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane?
The InChIKey is CGCPIDFRZUJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-10(2,3)9(12)15-8-6-5-7-11(4)16(13)14/h5-8H2,1-4H3,(H,13,14).
What are the key properties of 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane?
2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane has a molecular weight of 251.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[methyl(sulfino)amino]butoxy]-1-oxopropane is sourced from PubChem (CID 174684992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).