2-(hydroxymethyl)pentanedithioic acid

C6H12OS2 — CID 88671551

IUPAC2-(hydroxymethyl)pentanedithioic acid
SMILESCCCC(CO)C(=S)S
InChIInChI=1S/C6H12OS2/c1-2-3-5(4-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyIPHHVBRTWPZYCM-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.65
Rot. Bonds4

About 2-(hydroxymethyl)pentanedithioic acid

2-(hydroxymethyl)pentanedithioic acid (PubChem CID 88671551) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentanedithioic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)pentanedithioic acid
PubChem CID88671551
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name2-(hydroxymethyl)pentanedithioic acid
SMILESCCCC(CO)C(=S)S
InChIInChI=1S/C6H12OS2/c1-2-3-5(4-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyIPHHVBRTWPZYCM-UHFFFAOYSA-N
XLogP1.65
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyldecanedithioic acid
CID 175890881
2-ethylpentanethioic S-acid
CID 18377889
3-methylhexanethioamide
CID 62266402
heptane-4-thiol
CID 12627260
2-(3-hydroxypropoxy)pentan-1-ol
CID 150485791
(2S)-2-bromopentan-1-ol
CID 101373163
2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
CID 82984936
1-hydroxy-4-propylheptan-3-one
CID 159944389
azane;2-methylpentan-1-ol;dihydrochloride
CID 174415462
(2S)-2-amino-3-propylhexan-1-ol
CID 154703433
(2S,3S)-2,3-difluorohexan-1-ol
CID 57045572
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentanedithioic acid?
The IUPAC name of 2-(hydroxymethyl)pentanedithioic acid (CID 88671551) is 2-(hydroxymethyl)pentanedithioic acid.
What is the SMILES notation for 2-(hydroxymethyl)pentanedithioic acid?
The canonical SMILES for 2-(hydroxymethyl)pentanedithioic acid is CCCC(CO)C(=S)S.
What is the InChIKey of 2-(hydroxymethyl)pentanedithioic acid?
The InChIKey is IPHHVBRTWPZYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-2-3-5(4-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(hydroxymethyl)pentanedithioic acid?
2-(hydroxymethyl)pentanedithioic acid has a molecular weight of 164.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentanedithioic acid is sourced from PubChem (CID 88671551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).