2-ethenylsulfanylethanethial

C4H6S2 — CID 102001196

IUPAC2-ethenylsulfanylethanethial
SMILESC=CSCC=S
InChIInChI=1S/C4H6S2/c1-2-6-4-3-5/h2-3H,1,4H2
InChIKeyQQKJLBWCCMBWBE-UHFFFAOYSA-N
MW118.23 g/mol
LogP1.86
Rot. Bonds3

About 2-ethenylsulfanylethanethial

2-ethenylsulfanylethanethial (PubChem CID 102001196) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is 2-ethenylsulfanylethanethial.

Molecular Properties

Compound Name2-ethenylsulfanylethanethial
PubChem CID102001196
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Name2-ethenylsulfanylethanethial
SMILESC=CSCC=S
InChIInChI=1S/C4H6S2/c1-2-6-4-3-5/h2-3H,1,4H2
InChIKeyQQKJLBWCCMBWBE-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 2-ethenylsulfanylethanethial?
The IUPAC name of 2-ethenylsulfanylethanethial (CID 102001196) is 2-ethenylsulfanylethanethial.
What is the SMILES notation for 2-ethenylsulfanylethanethial?
The canonical SMILES for 2-ethenylsulfanylethanethial is C=CSCC=S.
What is the InChIKey of 2-ethenylsulfanylethanethial?
The InChIKey is QQKJLBWCCMBWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c1-2-6-4-3-5/h2-3H,1,4H2.
What are the key properties of 2-ethenylsulfanylethanethial?
2-ethenylsulfanylethanethial has a molecular weight of 118.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfanylethanethial is sourced from PubChem (CID 102001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).