2-sulfanylidenebutanedithial

C4H4S3 — CID 54467830

IUPAC2-sulfanylidenebutanedithial
SMILESS=CCC(=S)C=S
InChIInChI=1S/C4H4S3/c5-2-1-4(7)3-6/h2-3H,1H2
InChIKeySILCJDHRIHQJGV-UHFFFAOYSA-N
MW148.28 g/mol
LogP1.75
Rot. Bonds3

About 2-sulfanylidenebutanedithial

2-sulfanylidenebutanedithial (PubChem CID 54467830) has the molecular formula C4H4S3 and a molecular weight of 148.28 g/mol. Its IUPAC name is 2-sulfanylidenebutanedithial.

Molecular Properties

Compound Name2-sulfanylidenebutanedithial
PubChem CID54467830
Molecular FormulaC4H4S3
Molecular Weight148.28 g/mol
Exact Mass147.95
IUPAC Name2-sulfanylidenebutanedithial
SMILESS=CCC(=S)C=S
InChIInChI=1S/C4H4S3/c5-2-1-4(7)3-6/h2-3H,1H2
InChIKeySILCJDHRIHQJGV-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenebutanedithial?
The IUPAC name of 2-sulfanylidenebutanedithial (CID 54467830) is 2-sulfanylidenebutanedithial.
What is the SMILES notation for 2-sulfanylidenebutanedithial?
The canonical SMILES for 2-sulfanylidenebutanedithial is S=CCC(=S)C=S.
What is the InChIKey of 2-sulfanylidenebutanedithial?
The InChIKey is SILCJDHRIHQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S3/c5-2-1-4(7)3-6/h2-3H,1H2.
What are the key properties of 2-sulfanylidenebutanedithial?
2-sulfanylidenebutanedithial has a molecular weight of 148.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenebutanedithial is sourced from PubChem (CID 54467830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).