3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane

C11H18S — CID 123490366

IUPAC3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane
SMILESC=C(C=CS(C)=CC)C1CCC1
InChIInChI=1S/C11H18S/c1-4-12(3)9-8-10(2)11-6-5-7-11/h4,8-9,11H,2,5-7H2,1,3H3
InChIKeyXRCJVZONQBPNMC-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.58
Rot. Bonds3

About 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane

3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane (PubChem CID 123490366) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane.

Molecular Properties

Compound Name3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane
PubChem CID123490366
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane
SMILESC=C(C=CS(C)=CC)C1CCC1
InChIInChI=1S/C11H18S/c1-4-12(3)9-8-10(2)11-6-5-7-11/h4,8-9,11H,2,5-7H2,1,3H3
InChIKeyXRCJVZONQBPNMC-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane?
The IUPAC name of 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane (CID 123490366) is 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane.
What is the SMILES notation for 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane?
The canonical SMILES for 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane is C=C(C=CS(C)=CC)C1CCC1.
What is the InChIKey of 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane?
The InChIKey is XRCJVZONQBPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-4-12(3)9-8-10(2)11-6-5-7-11/h4,8-9,11H,2,5-7H2,1,3H3.
What are the key properties of 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane?
3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane has a molecular weight of 182.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylbuta-1,3-dienyl-ethylidene-methyl-λ4-sulfane is sourced from PubChem (CID 123490366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).