4-ethylidenethiane

C7H12S — CID 22965783

IUPAC4-ethylidenethiane
SMILESCC=C1CCSCC1
InChIInChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3
InChIKeyRGDMLMSSMCUUCY-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds

About 4-ethylidenethiane

4-ethylidenethiane (PubChem CID 22965783) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4-ethylidenethiane.

Molecular Properties

Compound Name4-ethylidenethiane
PubChem CID22965783
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4-ethylidenethiane
SMILESCC=C1CCSCC1
InChIInChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3
InChIKeyRGDMLMSSMCUUCY-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylidenethiane?
The IUPAC name of 4-ethylidenethiane (CID 22965783) is 4-ethylidenethiane.
What is the SMILES notation for 4-ethylidenethiane?
The canonical SMILES for 4-ethylidenethiane is CC=C1CCSCC1.
What is the InChIKey of 4-ethylidenethiane?
The InChIKey is RGDMLMSSMCUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2H,3-6H2,1H3.
What are the key properties of 4-ethylidenethiane?
4-ethylidenethiane has a molecular weight of 128.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidenethiane is sourced from PubChem (CID 22965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).