2-(3-methylsulfanylpropyl)pentanedioic acid

C9H16O4S — CID 11790725

IUPAC2-(3-methylsulfanylpropyl)pentanedioic acid
SMILESCSCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16O4S/c1-14-6-2-3-7(9(12)13)4-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyAXRGKFNGKGNVEI-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.70
Rot. Bonds8

About 2-(3-methylsulfanylpropyl)pentanedioic acid

2-(3-methylsulfanylpropyl)pentanedioic acid (PubChem CID 11790725) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropyl)pentanedioic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropyl)pentanedioic acid
PubChem CID11790725
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(3-methylsulfanylpropyl)pentanedioic acid
SMILESCSCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H16O4S/c1-14-6-2-3-7(9(12)13)4-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyAXRGKFNGKGNVEI-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropyl)pentanedioic acid?
The IUPAC name of 2-(3-methylsulfanylpropyl)pentanedioic acid (CID 11790725) is 2-(3-methylsulfanylpropyl)pentanedioic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropyl)pentanedioic acid?
The canonical SMILES for 2-(3-methylsulfanylpropyl)pentanedioic acid is CSCCCC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropyl)pentanedioic acid?
The InChIKey is AXRGKFNGKGNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-14-6-2-3-7(9(12)13)4-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3-methylsulfanylpropyl)pentanedioic acid?
2-(3-methylsulfanylpropyl)pentanedioic acid has a molecular weight of 220.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropyl)pentanedioic acid is sourced from PubChem (CID 11790725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).