4-ethenylthiane

C7H12S — CID 57312674

IUPAC4-ethenylthiane
SMILESC=CC1CCSCC1
InChIInChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2,7H,1,3-6H2
InChIKeyCTJSYXBCNSSOJJ-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.32
Rot. Bonds1

About 4-ethenylthiane

4-ethenylthiane (PubChem CID 57312674) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 4-ethenylthiane.

Molecular Properties

Compound Name4-ethenylthiane
PubChem CID57312674
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name4-ethenylthiane
SMILESC=CC1CCSCC1
InChIInChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2,7H,1,3-6H2
InChIKeyCTJSYXBCNSSOJJ-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.32
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-ethenylthiane?
The IUPAC name of 4-ethenylthiane (CID 57312674) is 4-ethenylthiane.
What is the SMILES notation for 4-ethenylthiane?
The canonical SMILES for 4-ethenylthiane is C=CC1CCSCC1.
What is the InChIKey of 4-ethenylthiane?
The InChIKey is CTJSYXBCNSSOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-2-7-3-5-8-6-4-7/h2,7H,1,3-6H2.
What are the key properties of 4-ethenylthiane?
4-ethenylthiane has a molecular weight of 128.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylthiane is sourced from PubChem (CID 57312674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).