4-hydroxy-2,2-dimethylpentanethioic S-acid

C7H14O2S — CID 118662623

IUPAC4-hydroxy-2,2-dimethylpentanethioic S-acid
SMILESCC(O)CC(C)(C)C(=O)S
InChIInChI=1S/C7H14O2S/c1-5(8)4-7(2,3)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)
InChIKeyGJLLVFGOTHIVGV-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.24
Rot. Bonds3

About 4-hydroxy-2,2-dimethylpentanethioic S-acid

4-hydroxy-2,2-dimethylpentanethioic S-acid (PubChem CID 118662623) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethylpentanethioic S-acid.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethylpentanethioic S-acid
PubChem CID118662623
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name4-hydroxy-2,2-dimethylpentanethioic S-acid
SMILESCC(O)CC(C)(C)C(=O)S
InChIInChI=1S/C7H14O2S/c1-5(8)4-7(2,3)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)
InChIKeyGJLLVFGOTHIVGV-UHFFFAOYSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

4-methylheptane-2,4,6-triol
CID 90439710
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2-methylpentane-2,4-diol
CID 7870
3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
CID 141341505
4,5-dimethyl-4,5-bis(sulfanyl)hexan-2-ol
CID 175208274
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
4,7,7-trimethyloctane-2,4-diol
CID 90823265
5-hydroxy-2,2-dimethylpentanethioic S-acid
CID 87178053
4,6-dihydroxy-4-methylhept-1-en-3-one
CID 174571199
4-methyl-4-nitropentan-2-ol
CID 12028005
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
N-(2-hydroxypropyl)-2,2-dimethyl-3-sulfanylpropanamide
CID 87450490

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethylpentanethioic S-acid?
The IUPAC name of 4-hydroxy-2,2-dimethylpentanethioic S-acid (CID 118662623) is 4-hydroxy-2,2-dimethylpentanethioic S-acid.
What is the SMILES notation for 4-hydroxy-2,2-dimethylpentanethioic S-acid?
The canonical SMILES for 4-hydroxy-2,2-dimethylpentanethioic S-acid is CC(O)CC(C)(C)C(=O)S.
What is the InChIKey of 4-hydroxy-2,2-dimethylpentanethioic S-acid?
The InChIKey is GJLLVFGOTHIVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5(8)4-7(2,3)6(9)10/h5,8H,4H2,1-3H3,(H,9,10).
What are the key properties of 4-hydroxy-2,2-dimethylpentanethioic S-acid?
4-hydroxy-2,2-dimethylpentanethioic S-acid has a molecular weight of 162.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethylpentanethioic S-acid is sourced from PubChem (CID 118662623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).