butanedithial

C4H6S2 — CID 22501640

IUPACbutanedithial
SMILESS=CCCC=S
InChIInChI=1S/C4H6S2/c5-3-1-2-4-6/h3-4H,1-2H2
InChIKeyLTNDHDDCRXJWAZ-UHFFFAOYSA-N
MW118.23 g/mol
LogP1.77
Rot. Bonds3

About butanedithial

butanedithial (PubChem CID 22501640) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is butanedithial.

Molecular Properties

Compound Namebutanedithial
PubChem CID22501640
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Namebutanedithial
SMILESS=CCCC=S
InChIInChI=1S/C4H6S2/c5-3-1-2-4-6/h3-4H,1-2H2
InChIKeyLTNDHDDCRXJWAZ-UHFFFAOYSA-N
XLogP1.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedithial?
The IUPAC name of butanedithial (CID 22501640) is butanedithial.
What is the SMILES notation for butanedithial?
The canonical SMILES for butanedithial is S=CCCC=S.
What is the InChIKey of butanedithial?
The InChIKey is LTNDHDDCRXJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c5-3-1-2-4-6/h3-4H,1-2H2.
What are the key properties of butanedithial?
butanedithial has a molecular weight of 118.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedithial is sourced from PubChem (CID 22501640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).