2-methylpropanedithioate

C4H7S2- — CID 19087069

IUPAC2-methylpropanedithioate
SMILESCC(C)C(=S)[S-]
InChIInChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1
InChIKeyOAZPGUICIFMRKI-UHFFFAOYSA-M
MW119.23 g/mol
LogP1.52
Rot. Bonds1

About 2-methylpropanedithioate

2-methylpropanedithioate (PubChem CID 19087069) has the molecular formula C4H7S2- and a molecular weight of 119.23 g/mol. Its IUPAC name is 2-methylpropanedithioate.

Molecular Properties

Compound Name2-methylpropanedithioate
PubChem CID19087069
Molecular FormulaC4H7S2-
Molecular Weight119.23 g/mol
Exact Mass119.00
IUPAC Name2-methylpropanedithioate
SMILESCC(C)C(=S)[S-]
InChIInChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1
InChIKeyOAZPGUICIFMRKI-UHFFFAOYSA-M
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Dithioisobutyric acid
CID 6850726
Butane-2,3-dithione
CID 19009301
Sodium 2-methylpropanedithioate
CID 23662182
Potassium 2-methylpropanedithioate
CID 23678788
2-Methylpropanedithial
CID 88619350
Sulfanyl 2-methylpropanedithioate
CID 88841968
2-Methylpropanedithioate;ZINC
CID 171466313
Tert-butylsulfanyl propanedithioate
CID 332541
Butanedithioate
CID 18361651
2-Methylpropanebis(dithioic acid)
CID 141228798

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanedithioate?
The IUPAC name of 2-methylpropanedithioate (CID 19087069) is 2-methylpropanedithioate.
What is the SMILES notation for 2-methylpropanedithioate?
The canonical SMILES for 2-methylpropanedithioate is CC(C)C(=S)[S-].
What is the InChIKey of 2-methylpropanedithioate?
The InChIKey is OAZPGUICIFMRKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1.
What are the key properties of 2-methylpropanedithioate?
2-methylpropanedithioate has a molecular weight of 119.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanedithioate is sourced from PubChem (CID 19087069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).