2-methyl-6-(methyldisulfanyl)heptanoic acid

C9H18O2S2 — CID 87428440

IUPAC2-methyl-6-(methyldisulfanyl)heptanoic acid
SMILESCSSC(C)CCCC(C)C(=O)O
InChIInChI=1S/C9H18O2S2/c1-7(9(10)11)5-4-6-8(2)13-12-3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyVESXZRPMCZIPFZ-UHFFFAOYSA-N
MW222.37 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-6-(methyldisulfanyl)heptanoic acid

2-methyl-6-(methyldisulfanyl)heptanoic acid (PubChem CID 87428440) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-methyl-6-(methyldisulfanyl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(methyldisulfanyl)heptanoic acid
PubChem CID87428440
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name2-methyl-6-(methyldisulfanyl)heptanoic acid
SMILESCSSC(C)CCCC(C)C(=O)O
InChIInChI=1S/C9H18O2S2/c1-7(9(10)11)5-4-6-8(2)13-12-3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyVESXZRPMCZIPFZ-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(methyldisulfanyl)heptanoic acid?
The IUPAC name of 2-methyl-6-(methyldisulfanyl)heptanoic acid (CID 87428440) is 2-methyl-6-(methyldisulfanyl)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(methyldisulfanyl)heptanoic acid?
The canonical SMILES for 2-methyl-6-(methyldisulfanyl)heptanoic acid is CSSC(C)CCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-(methyldisulfanyl)heptanoic acid?
The InChIKey is VESXZRPMCZIPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-7(9(10)11)5-4-6-8(2)13-12-3/h7-8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-6-(methyldisulfanyl)heptanoic acid?
2-methyl-6-(methyldisulfanyl)heptanoic acid has a molecular weight of 222.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methyldisulfanyl)heptanoic acid is sourced from PubChem (CID 87428440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).