5-methylidenethiocane

C8H14S — CID 86120878

IUPAC5-methylidenethiocane
SMILESC=C1CCCSCCC1
InChIInChI=1S/C8H14S/c1-8-4-2-6-9-7-3-5-8/h1-7H2
InChIKeyIHOZWSVWIDZXSJ-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.85
Rot. Bonds

About 5-methylidenethiocane

5-methylidenethiocane (PubChem CID 86120878) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 5-methylidenethiocane.

Molecular Properties

Compound Name5-methylidenethiocane
PubChem CID86120878
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name5-methylidenethiocane
SMILESC=C1CCCSCCC1
InChIInChI=1S/C8H14S/c1-8-4-2-6-9-7-3-5-8/h1-7H2
InChIKeyIHOZWSVWIDZXSJ-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.85
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 5-methylidenethiocane?
The IUPAC name of 5-methylidenethiocane (CID 86120878) is 5-methylidenethiocane.
What is the SMILES notation for 5-methylidenethiocane?
The canonical SMILES for 5-methylidenethiocane is C=C1CCCSCCC1.
What is the InChIKey of 5-methylidenethiocane?
The InChIKey is IHOZWSVWIDZXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-8-4-2-6-9-7-3-5-8/h1-7H2.
What are the key properties of 5-methylidenethiocane?
5-methylidenethiocane has a molecular weight of 142.27 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenethiocane is sourced from PubChem (CID 86120878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).