2-methylpropanedithioic acid

C4H8S2 — CID 6850726

IUPAC2-methylpropanedithioic acid
SMILESCC(C)C(=S)S
InChIInChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyOAZPGUICIFMRKI-UHFFFAOYSA-N
MW120.24 g/mol
LogP1.90
Rot. Bonds1

About 2-methylpropanedithioic acid

2-methylpropanedithioic acid (PubChem CID 6850726) has the molecular formula C4H8S2 and a molecular weight of 120.24 g/mol. Its IUPAC name is 2-methylpropanedithioic acid.

Molecular Properties

Compound Name2-methylpropanedithioic acid
PubChem CID6850726
Molecular FormulaC4H8S2
Molecular Weight120.24 g/mol
Exact Mass120.01
IUPAC Name2-methylpropanedithioic acid
SMILESCC(C)C(=S)S
InChIInChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKeyOAZPGUICIFMRKI-UHFFFAOYSA-N
XLogP1.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanedithioic acid?
The IUPAC name of 2-methylpropanedithioic acid (CID 6850726) is 2-methylpropanedithioic acid.
What is the SMILES notation for 2-methylpropanedithioic acid?
The canonical SMILES for 2-methylpropanedithioic acid is CC(C)C(=S)S.
What is the InChIKey of 2-methylpropanedithioic acid?
The InChIKey is OAZPGUICIFMRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanedithioic acid?
2-methylpropanedithioic acid has a molecular weight of 120.24 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanedithioic acid is sourced from PubChem (CID 6850726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).