2-(2-methylpropylsulfanyl)butanedioic acid

C8H14O4S — CID 2830878

IUPAC2-(2-methylpropylsulfanyl)butanedioic acid
SMILESCC(C)CSC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-5(2)4-13-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYDHQINANGZTFLM-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.30
Rot. Bonds6

About 2-(2-methylpropylsulfanyl)butanedioic acid

2-(2-methylpropylsulfanyl)butanedioic acid (PubChem CID 2830878) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)butanedioic acid
PubChem CID2830878
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(2-methylpropylsulfanyl)butanedioic acid
SMILESCC(C)CSC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-5(2)4-13-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyYDHQINANGZTFLM-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)butanedioic acid?
The IUPAC name of 2-(2-methylpropylsulfanyl)butanedioic acid (CID 2830878) is 2-(2-methylpropylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(2-methylpropylsulfanyl)butanedioic acid is CC(C)CSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfanyl)butanedioic acid?
The InChIKey is YDHQINANGZTFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-5(2)4-13-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-methylpropylsulfanyl)butanedioic acid?
2-(2-methylpropylsulfanyl)butanedioic acid has a molecular weight of 206.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)butanedioic acid is sourced from PubChem (CID 2830878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).