2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid

C13H24O4S — CID 88587336

IUPAC2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid
SMILESCC(C)C(C)C(C)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyACBDXRXCHYADSG-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.97
Rot. Bonds9

About 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid

2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid (PubChem CID 88587336) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid.

Molecular Properties

Compound Name2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid
PubChem CID88587336
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid
SMILESCC(C)C(C)C(C)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyACBDXRXCHYADSG-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid?
The IUPAC name of 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid (CID 88587336) is 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid.
What is the SMILES notation for 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid?
The canonical SMILES for 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid is CC(C)C(C)C(C)CCSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid?
The InChIKey is ACBDXRXCHYADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid?
2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid has a molecular weight of 276.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethylhexylsulfanyl)butanedioic acid is sourced from PubChem (CID 88587336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).