ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane

C12H20S — CID 123142233

IUPACethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane
SMILESC=CC=CC(=CC=C)S(C)(C)CC
InChIInChI=1S/C12H20S/c1-6-9-11-12(10-7-2)13(4,5)8-3/h6-7,9-11H,1-2,8H2,3-5H3
InChIKeyUMRCGGOZOVIPGE-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.88
Rot. Bonds5

About ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane

ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane (PubChem CID 123142233) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane.

Molecular Properties

Compound Nameethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane
PubChem CID123142233
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Nameethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane
SMILESC=CC=CC(=CC=C)S(C)(C)CC
InChIInChI=1S/C12H20S/c1-6-9-11-12(10-7-2)13(4,5)8-3/h6-7,9-11H,1-2,8H2,3-5H3
InChIKeyUMRCGGOZOVIPGE-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane?
The IUPAC name of ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane (CID 123142233) is ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane.
What is the SMILES notation for ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane?
The canonical SMILES for ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane is C=CC=CC(=CC=C)S(C)(C)CC.
What is the InChIKey of ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane?
The InChIKey is UMRCGGOZOVIPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-6-9-11-12(10-7-2)13(4,5)8-3/h6-7,9-11H,1-2,8H2,3-5H3.
What are the key properties of ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane?
ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane has a molecular weight of 196.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octa-1,3,5,7-tetraen-4-yl-λ4-sulfane is sourced from PubChem (CID 123142233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).