4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan

C19H22OS — CID 145137066

IUPAC4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan
SMILESC=C1OCC(C(/C=C\CSC)=C/C)=C1C1=CC=CCC=C1
InChIInChI=1S/C19H22OS/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17/h4-5,7-12H,2,6,13-14H2,1,3H3/b12-9-,16-4+
InChIKeyBIGTUWUTVFCDQS-FIRUWTLASA-N
MW298.45 g/mol
LogP5.13
Rot. Bonds5

About 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan

4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan (PubChem CID 145137066) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan
PubChem CID145137066
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan
SMILESC=C1OCC(C(/C=C\CSC)=C/C)=C1C1=CC=CCC=C1
InChIInChI=1S/C19H22OS/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17/h4-5,7-12H,2,6,13-14H2,1,3H3/b12-9-,16-4+
InChIKeyBIGTUWUTVFCDQS-FIRUWTLASA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan with MolForge

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Related Compounds

2,10a-dihydro-1H-benzo[b][1,5]benzoxathiepine
CID 70410493
2-[(3E)-penta-1,3-dien-3-yl]-2,8,9,10a-tetrahydro-[1]benzothiolo[2,3-b]oxepine
CID 138488695
(2Z,3Z)-3-(methylsulfanylmethylidene)-2-propylideneoxolane
CID 142123041
4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan;prop-1-yne
CID 145137065
2-Ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene
CID 155395518
(2E,3E)-3-ethylidene-6-[(Z)-prop-1-enyl]-5-prop-2-enyl-2-prop-2-enylidene-7H-1,4-oxathiepine
CID 174263691
4,8-dimethyl-5-methylsulfanyl-3,7-dihydro-2H-1-benzoxepin-7-ide;ethane;vanadium
CID 176919971
2-(1-Ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene
CID 177213936
6-Butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1,3-dimethylcyclohexa-1,3-diene
CID 87975937
6-Butoxy-6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methylcyclohexa-1,3-diene
CID 87976332

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan (CID 145137066) is 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan is C=C1OCC(C(/C=C\CSC)=C/C)=C1C1=CC=CCC=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan?
The InChIKey is BIGTUWUTVFCDQS-FIRUWTLASA-N. The full InChI is InChI=1S/C19H22OS/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17/h4-5,7-12H,2,6,13-14H2,1,3H3/b12-9-,16-4+.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan?
4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan has a molecular weight of 298.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan is sourced from PubChem (CID 145137066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).