sulfanyl 2-methylpropanedithioate

C4H8S3 — CID 88841968

IUPACsulfanyl 2-methylpropanedithioate
SMILESCC(C)C(=S)SS
InChIInChI=1S/C4H8S3/c1-3(2)4(5)7-6/h3,6H,1-2H3
InChIKeyWSZQOCMVGJIUDA-UHFFFAOYSA-N
MW152.31 g/mol
LogP2.55
Rot. Bonds1

About sulfanyl 2-methylpropanedithioate

sulfanyl 2-methylpropanedithioate (PubChem CID 88841968) has the molecular formula C4H8S3 and a molecular weight of 152.31 g/mol. Its IUPAC name is sulfanyl 2-methylpropanedithioate.

Molecular Properties

Compound Namesulfanyl 2-methylpropanedithioate
PubChem CID88841968
Molecular FormulaC4H8S3
Molecular Weight152.31 g/mol
Exact Mass151.98
IUPAC Namesulfanyl 2-methylpropanedithioate
SMILESCC(C)C(=S)SS
InChIInChI=1S/C4H8S3/c1-3(2)4(5)7-6/h3,6H,1-2H3
InChIKeyWSZQOCMVGJIUDA-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 sulfanyl 2-methylpropanedithioate?
The IUPAC name of sulfanyl 2-methylpropanedithioate (CID 88841968) is sulfanyl 2-methylpropanedithioate.
What is the SMILES notation for sulfanyl 2-methylpropanedithioate?
The canonical SMILES for sulfanyl 2-methylpropanedithioate is CC(C)C(=S)SS.
What is the InChIKey of sulfanyl 2-methylpropanedithioate?
The InChIKey is WSZQOCMVGJIUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S3/c1-3(2)4(5)7-6/h3,6H,1-2H3.
What are the key properties of sulfanyl 2-methylpropanedithioate?
sulfanyl 2-methylpropanedithioate has a molecular weight of 152.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-methylpropanedithioate is sourced from PubChem (CID 88841968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).