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

C10H20NO4S- — CID 174684991

IUPAC2,2-dimethyl-1-[4-[methyl(sulfinato)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)/p-1
InChIKeyCGCPIDFRZUJFQK-UHFFFAOYSA-M
MW250.34 g/mol
LogP1.08
Rot. Bonds6

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

2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane (PubChem CID 174684991) has the molecular formula C10H20NO4S- and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane
PubChem CID174684991
Molecular FormulaC10H20NO4S-
Molecular Weight250.34 g/mol
Exact Mass250.11
IUPAC Name2,2-dimethyl-1-[4-[methyl(sulfinato)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)/p-1
InChIKeyCGCPIDFRZUJFQK-UHFFFAOYSA-M
XLogP1.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.08
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 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane?
The IUPAC name of 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane (CID 174684991) is 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane.
What is the SMILES notation for 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane?
The canonical SMILES for 2,2-dimethyl-1-[4-[methyl(sulfinato)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(sulfinato)amino]butoxy]-1-oxopropane?
The InChIKey is CGCPIDFRZUJFQK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane?
2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane has a molecular weight of 250.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[methyl(sulfinato)amino]butoxy]-1-oxopropane is sourced from PubChem (CID 174684991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).