3-(6,6-dimethylheptylsulfinyl)propanoic acid

C12H24O3S — CID 54117149

IUPAC3-(6,6-dimethylheptylsulfinyl)propanoic acid
SMILESCC(C)(C)CCCCCS(=O)CCC(=O)O
InChIInChI=1S/C12H24O3S/c1-12(2,3)8-5-4-6-9-16(15)10-7-11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyNLCRCQOLXZNQCB-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.82
Rot. Bonds8

About 3-(6,6-dimethylheptylsulfinyl)propanoic acid

3-(6,6-dimethylheptylsulfinyl)propanoic acid (PubChem CID 54117149) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(6,6-dimethylheptylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(6,6-dimethylheptylsulfinyl)propanoic acid
PubChem CID54117149
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-(6,6-dimethylheptylsulfinyl)propanoic acid
SMILESCC(C)(C)CCCCCS(=O)CCC(=O)O
InChIInChI=1S/C12H24O3S/c1-12(2,3)8-5-4-6-9-16(15)10-7-11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyNLCRCQOLXZNQCB-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
1-(4,4-difluoropentylsulfinyl)-10,10-dimethylundecane
CID 147681735
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
CID 172688261
zinc;7,7-dimethyloctanoic acid;bis(octane)
CID 174774479

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethylheptylsulfinyl)propanoic acid?
The IUPAC name of 3-(6,6-dimethylheptylsulfinyl)propanoic acid (CID 54117149) is 3-(6,6-dimethylheptylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(6,6-dimethylheptylsulfinyl)propanoic acid?
The canonical SMILES for 3-(6,6-dimethylheptylsulfinyl)propanoic acid is CC(C)(C)CCCCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(6,6-dimethylheptylsulfinyl)propanoic acid?
The InChIKey is NLCRCQOLXZNQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-12(2,3)8-5-4-6-9-16(15)10-7-11(13)14/h4-10H2,1-3H3,(H,13,14).
What are the key properties of 3-(6,6-dimethylheptylsulfinyl)propanoic acid?
3-(6,6-dimethylheptylsulfinyl)propanoic acid has a molecular weight of 248.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethylheptylsulfinyl)propanoic acid is sourced from PubChem (CID 54117149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).