3-methylidenethiocane

C8H14S — CID 22946748

IUPAC3-methylidenethiocane
SMILESC=C1CCCCCSC1
InChIInChI=1S/C8H14S/c1-8-5-3-2-4-6-9-7-8/h1-7H2
InChIKeyJTZDZKVQCBPGHW-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.85
Rot. Bonds

About 3-methylidenethiocane

3-methylidenethiocane (PubChem CID 22946748) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-methylidenethiocane.

Molecular Properties

Compound Name3-methylidenethiocane
PubChem CID22946748
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-methylidenethiocane
SMILESC=C1CCCCCSC1
InChIInChI=1S/C8H14S/c1-8-5-3-2-4-6-9-7-8/h1-7H2
InChIKeyJTZDZKVQCBPGHW-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenethiocane?
The IUPAC name of 3-methylidenethiocane (CID 22946748) is 3-methylidenethiocane.
What is the SMILES notation for 3-methylidenethiocane?
The canonical SMILES for 3-methylidenethiocane is C=C1CCCCCSC1.
What is the InChIKey of 3-methylidenethiocane?
The InChIKey is JTZDZKVQCBPGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-8-5-3-2-4-6-9-7-8/h1-7H2.
What are the key properties of 3-methylidenethiocane?
3-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 3-methylidenethiocane is sourced from PubChem (CID 22946748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).