6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene

C15H24OS — CID 123844505

IUPAC6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene
SMILESCCCOCCC(C)C=C1C=C(SC)C=CC1
InChIInChI=1S/C15H24OS/c1-4-9-16-10-8-13(2)11-14-6-5-7-15(12-14)17-3/h5,7,11-13H,4,6,8-10H2,1-3H3
InChIKeyQCLXPTFEEZDFEZ-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.57
Rot. Bonds7

About 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene

6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene (PubChem CID 123844505) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene
PubChem CID123844505
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene
SMILESCCCOCCC(C)C=C1C=C(SC)C=CC1
InChIInChI=1S/C15H24OS/c1-4-9-16-10-8-13(2)11-14-6-5-7-15(12-14)17-3/h5,7,11-13H,4,6,8-10H2,1-3H3
InChIKeyQCLXPTFEEZDFEZ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane
CID 118447639
4-Methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane
CID 123556590
(4-Butoxy-3,5-dimethylcyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123600663
ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
CID 143517626
4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
CID 143517627
(3Z)-2-[(3-butoxy-2-methylpropyl)sulfanylmethyl]hexa-1,3,5-triene
CID 145671028

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene (CID 123844505) is 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene is CCCOCCC(C)C=C1C=C(SC)C=CC1.
What is the InChIKey of 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is QCLXPTFEEZDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-4-9-16-10-8-13(2)11-14-6-5-7-15(12-14)17-3/h5,7,11-13H,4,6,8-10H2,1-3H3.
What are the key properties of 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene?
6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 252.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 123844505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).