1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane

C13H22S — CID 91383027

IUPAC1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane
SMILESCCS(=C(C)C)C(C)C1=CCCC=C1
InChIInChI=1S/C13H22S/c1-5-14(11(2)3)12(4)13-9-7-6-8-10-13/h7,9-10,12H,5-6,8H2,1-4H3
InChIKeyYIIOJBIYLQPJAY-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.15
Rot. Bonds3

About 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane

1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane (PubChem CID 91383027) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane
PubChem CID91383027
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane
SMILESCCS(=C(C)C)C(C)C1=CCCC=C1
InChIInChI=1S/C13H22S/c1-5-14(11(2)3)12(4)13-9-7-6-8-10-13/h7,9-10,12H,5-6,8H2,1-4H3
InChIKeyYIIOJBIYLQPJAY-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane?
The IUPAC name of 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane (CID 91383027) is 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane is CCS(=C(C)C)C(C)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane?
The InChIKey is YIIOJBIYLQPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-5-14(11(2)3)12(4)13-9-7-6-8-10-13/h7,9-10,12H,5-6,8H2,1-4H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane?
1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane has a molecular weight of 210.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-λ4-sulfane is sourced from PubChem (CID 91383027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).