2-(2-methylpropylsulfanyl)propanedioic acid

C7H12O4S — CID 21026493

IUPAC2-(2-methylpropylsulfanyl)propanedioic acid
SMILESCC(C)CSC(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-4(2)3-12-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyITTDKTLGQXMQLR-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.91
Rot. Bonds5

About 2-(2-methylpropylsulfanyl)propanedioic acid

2-(2-methylpropylsulfanyl)propanedioic acid (PubChem CID 21026493) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)propanedioic acid
PubChem CID21026493
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-(2-methylpropylsulfanyl)propanedioic acid
SMILESCC(C)CSC(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-4(2)3-12-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyITTDKTLGQXMQLR-UHFFFAOYSA-N
XLogP0.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)propanedioic acid?
The IUPAC name of 2-(2-methylpropylsulfanyl)propanedioic acid (CID 21026493) is 2-(2-methylpropylsulfanyl)propanedioic acid.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)propanedioic acid?
The canonical SMILES for 2-(2-methylpropylsulfanyl)propanedioic acid is CC(C)CSC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfanyl)propanedioic acid?
The InChIKey is ITTDKTLGQXMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4(2)3-12-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylpropylsulfanyl)propanedioic acid?
2-(2-methylpropylsulfanyl)propanedioic acid has a molecular weight of 192.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)propanedioic acid is sourced from PubChem (CID 21026493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).