3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene

C16H24OS — CID 134888091

IUPAC3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene
SMILESC=c1ccc(=CS(=O)CCCCCCCC)cc1
InChIInChI=1S/C16H24OS/c1-3-4-5-6-7-8-13-18(17)14-16-11-9-15(2)10-12-16/h9-12,14H,2-8,13H2,1H3
InChIKeyVOKQOMGWJCZAFO-UHFFFAOYSA-N
MW264.43 g/mol
LogP2.94
Rot. Bonds8

About 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene

3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene (PubChem CID 134888091) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene
PubChem CID134888091
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene
SMILESC=c1ccc(=CS(=O)CCCCCCCC)cc1
InChIInChI=1S/C16H24OS/c1-3-4-5-6-7-8-13-18(17)14-16-11-9-15(2)10-12-16/h9-12,14H,2-8,13H2,1H3
InChIKeyVOKQOMGWJCZAFO-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hexa-3,5-dienyl]sulfinyloctane
CID 20320906
1-[(E)-4-methylsulfinylbut-1-enyl]cyclohexene
CID 20320907
1-(4-Methylsulfinylbut-1-enyl)cyclohexene
CID 54268113
2-hept-1-en-2-yl-2H-thiopyran
CID 68133414
3-(Octylsulfanylmethylidene)cyclohexene
CID 68426944
3-(Octadecylsulfanylmethylidene)cyclohexene
CID 68429104
3-(Dodecylsulfanylmethylidene)cyclohexene
CID 68429911
3-decyl-2H-thiopyran
CID 70400204
3,4a,5,6,7,8-hexahydro-2H-benzo[f]thiochromene 4-oxide
CID 70472117
1-Hexa-3,5-dienylsulfinyloctane
CID 73676220
1-[(E,3E)-3-ethylidenehex-4-enyl]sulfinyloctane
CID 88801252
1-(3-Ethylidenehex-4-enylsulfinyl)octane
CID 88801254

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene?
The IUPAC name of 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene (CID 134888091) is 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene.
What is the SMILES notation for 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene?
The canonical SMILES for 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene is C=c1ccc(=CS(=O)CCCCCCCC)cc1.
What is the InChIKey of 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene?
The InChIKey is VOKQOMGWJCZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-3-4-5-6-7-8-13-18(17)14-16-11-9-15(2)10-12-16/h9-12,14H,2-8,13H2,1H3.
What are the key properties of 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene?
3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene has a molecular weight of 264.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-6-(octylsulfinylmethylidene)cyclohexa-1,4-diene is sourced from PubChem (CID 134888091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).