2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane

C12H18S2 — CID 11775892

IUPAC2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane
SMILESC=CCC(=C1SCCS1)C(C)CC=C
InChIInChI=1S/C12H18S2/c1-4-6-10(3)11(7-5-2)12-13-8-9-14-12/h4-5,10H,1-2,6-9H2,3H3
InChIKeyQEKNZKCUIBOJQS-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.47
Rot. Bonds5

About 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane

2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane (PubChem CID 11775892) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane.

Molecular Properties

Compound Name2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane
PubChem CID11775892
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane
SMILESC=CCC(=C1SCCS1)C(C)CC=C
InChIInChI=1S/C12H18S2/c1-4-6-10(3)11(7-5-2)12-13-8-9-14-12/h4-5,10H,1-2,6-9H2,3H3
InChIKeyQEKNZKCUIBOJQS-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane?
The IUPAC name of 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane (CID 11775892) is 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane.
What is the SMILES notation for 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane?
The canonical SMILES for 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane is C=CCC(=C1SCCS1)C(C)CC=C.
What is the InChIKey of 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane?
The InChIKey is QEKNZKCUIBOJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-4-6-10(3)11(7-5-2)12-13-8-9-14-12/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane?
2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane has a molecular weight of 226.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylocta-1,7-dien-4-ylidene)-1,3-dithiolane is sourced from PubChem (CID 11775892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).