3-methyl-2-nonylsulfinylbutanoic acid

C14H28O3S — CID 105355808

IUPAC3-methyl-2-nonylsulfinylbutanoic acid
SMILESCCCCCCCCCS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-11-18(17)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyNXHMICMEWCKDPA-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.59
Rot. Bonds11

About 3-methyl-2-nonylsulfinylbutanoic acid

3-methyl-2-nonylsulfinylbutanoic acid (PubChem CID 105355808) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-methyl-2-nonylsulfinylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-nonylsulfinylbutanoic acid
PubChem CID105355808
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name3-methyl-2-nonylsulfinylbutanoic acid
SMILESCCCCCCCCCS(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-11-18(17)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyNXHMICMEWCKDPA-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.59
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

2-octylsulfinylbutanoic acid
CID 105355416
3-octylsulfinylbutanoic acid
CID 66114161
2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
CID 105355823
1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441
2-nonylsulfinylpropan-1-amine
CID 81187131
2-heptylsulfinylpropan-1-amine
CID 81186656
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
3-tridecylsulfinyldecan-2-ol
CID 173314811
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-pentylsulfinylnonanamide
CID 87719790
2-(4-nonylpiperazin-1-yl)propanoic acid
CID 62310084

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nonylsulfinylbutanoic acid?
The IUPAC name of 3-methyl-2-nonylsulfinylbutanoic acid (CID 105355808) is 3-methyl-2-nonylsulfinylbutanoic acid.
What is the SMILES notation for 3-methyl-2-nonylsulfinylbutanoic acid?
The canonical SMILES for 3-methyl-2-nonylsulfinylbutanoic acid is CCCCCCCCCS(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-nonylsulfinylbutanoic acid?
The InChIKey is NXHMICMEWCKDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-11-18(17)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-nonylsulfinylbutanoic acid?
3-methyl-2-nonylsulfinylbutanoic acid has a molecular weight of 276.44 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nonylsulfinylbutanoic acid is sourced from PubChem (CID 105355808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).