methyl 3-heptylsulfinyl-2-methylpropanoate

C12H24O3S — CID 66112900

IUPACmethyl 3-heptylsulfinyl-2-methylpropanoate
SMILESCCCCCCCS(=O)CC(C)C(=O)OC
InChIInChI=1S/C12H24O3S/c1-4-5-6-7-8-9-16(14)10-11(2)12(13)15-3/h11H,4-10H2,1-3H3
InChIKeySCCLUBUTLZHOJG-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.51
Rot. Bonds9

About methyl 3-heptylsulfinyl-2-methylpropanoate

methyl 3-heptylsulfinyl-2-methylpropanoate (PubChem CID 66112900) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is methyl 3-heptylsulfinyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-heptylsulfinyl-2-methylpropanoate
PubChem CID66112900
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Namemethyl 3-heptylsulfinyl-2-methylpropanoate
SMILESCCCCCCCS(=O)CC(C)C(=O)OC
InChIInChI=1S/C12H24O3S/c1-4-5-6-7-8-9-16(14)10-11(2)12(13)15-3/h11H,4-10H2,1-3H3
InChIKeySCCLUBUTLZHOJG-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
CID 66114462
methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
CID 66114904
methyl (2S)-2-methylnonanoate
CID 12525304
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038
1-heptadecylsulfinylheptadecane
CID 54059826
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
3-dodecylsulfinylpropane-1,2-diol
CID 154087122

Frequently Asked Questions

What is the IUPAC name of methyl 3-heptylsulfinyl-2-methylpropanoate?
The IUPAC name of methyl 3-heptylsulfinyl-2-methylpropanoate (CID 66112900) is methyl 3-heptylsulfinyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-heptylsulfinyl-2-methylpropanoate?
The canonical SMILES for methyl 3-heptylsulfinyl-2-methylpropanoate is CCCCCCCS(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-heptylsulfinyl-2-methylpropanoate?
The InChIKey is SCCLUBUTLZHOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-5-6-7-8-9-16(14)10-11(2)12(13)15-3/h11H,4-10H2,1-3H3.
What are the key properties of methyl 3-heptylsulfinyl-2-methylpropanoate?
methyl 3-heptylsulfinyl-2-methylpropanoate has a molecular weight of 248.39 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptylsulfinyl-2-methylpropanoate is sourced from PubChem (CID 66112900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).