(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid

C9H16O5S — CID 163009739

IUPAC(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid
SMILESCSCCCC[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/t9-/m1/s1
InChIKeyMHYITDUVXNMMNZ-SECBINFHSA-N
MW236.29 g/mol
LogP0.81
Rot. Bonds8

About (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid

(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid (PubChem CID 163009739) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid
PubChem CID163009739
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid
SMILESCSCCCC[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/t9-/m1/s1
InChIKeyMHYITDUVXNMMNZ-SECBINFHSA-N
XLogP0.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid?
The IUPAC name of (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid (CID 163009739) is (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid?
The canonical SMILES for (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid is CSCCCC[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid?
The InChIKey is MHYITDUVXNMMNZ-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)/t9-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid?
(2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid has a molecular weight of 236.29 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-(4-methylsulfanylbutyl)butanedioic acid is sourced from PubChem (CID 163009739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).