(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid

C9H18O2S — CID 89374893

IUPAC(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)S
InChIInChI=1S/C9H18O2S/c1-4-8(10)6(2)5-7(3)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-,8-/m1/s1
InChIKeyONYTZMYUKJRVNR-BWZBUEFSSA-N
MW190.31 g/mol
LogP1.88
Rot. Bonds5

About (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid

(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid (PubChem CID 89374893) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid
PubChem CID89374893
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)S
InChIInChI=1S/C9H18O2S/c1-4-8(10)6(2)5-7(3)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-,8-/m1/s1
InChIKeyONYTZMYUKJRVNR-BWZBUEFSSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid?
The IUPAC name of (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid (CID 89374893) is (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid.
What is the SMILES notation for (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid?
The canonical SMILES for (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid is CC[C@@H](O)[C@H](C)C[C@@H](C)C(=O)S.
What is the InChIKey of (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid?
The InChIKey is ONYTZMYUKJRVNR-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-8(10)6(2)5-7(3)9(11)12/h6-8,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-,8-/m1/s1.
What are the key properties of (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid?
(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid has a molecular weight of 190.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid is sourced from PubChem (CID 89374893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).