5-hydroxy-2,2-dimethylpentanethioic S-acid

C7H14O2S — CID 87178053

IUPAC5-hydroxy-2,2-dimethylpentanethioic S-acid
SMILESCC(C)(CCCO)C(=O)S
InChIInChI=1S/C7H14O2S/c1-7(2,6(9)10)4-3-5-8/h8H,3-5H2,1-2H3,(H,9,10)
InChIKeyWIISIQSOTZQEGE-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.24
Rot. Bonds4

About 5-hydroxy-2,2-dimethylpentanethioic S-acid

5-hydroxy-2,2-dimethylpentanethioic S-acid (PubChem CID 87178053) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethylpentanethioic S-acid.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethylpentanethioic S-acid
PubChem CID87178053
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name5-hydroxy-2,2-dimethylpentanethioic S-acid
SMILESCC(C)(CCCO)C(=O)S
InChIInChI=1S/C7H14O2S/c1-7(2,6(9)10)4-3-5-8/h8H,3-5H2,1-2H3,(H,9,10)
InChIKeyWIISIQSOTZQEGE-UHFFFAOYSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.24
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'}

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Related Compounds

azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
6-hydroxy-2,2-dimethylhexanamide
CID 21402976
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
7-hydroxy-2,2-dimethylheptanoyl chloride
CID 138737346
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
5-chloro-4,4-dimethylpentan-1-ol
CID 139625740
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
4,4-dimethylpentan-1-ol;tungsten
CID 140674577
3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
CID 141341505
acetic acid;butane-1,4-diol
CID 53446412
2-amino-6-hydroxy-2-methylhexanoic acid
CID 22000473

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethylpentanethioic S-acid?
The IUPAC name of 5-hydroxy-2,2-dimethylpentanethioic S-acid (CID 87178053) is 5-hydroxy-2,2-dimethylpentanethioic S-acid.
What is the SMILES notation for 5-hydroxy-2,2-dimethylpentanethioic S-acid?
The canonical SMILES for 5-hydroxy-2,2-dimethylpentanethioic S-acid is CC(C)(CCCO)C(=O)S.
What is the InChIKey of 5-hydroxy-2,2-dimethylpentanethioic S-acid?
The InChIKey is WIISIQSOTZQEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-7(2,6(9)10)4-3-5-8/h8H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 5-hydroxy-2,2-dimethylpentanethioic S-acid?
5-hydroxy-2,2-dimethylpentanethioic S-acid has a molecular weight of 162.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethylpentanethioic S-acid is sourced from PubChem (CID 87178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).