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

C22H26OS — CID 145137065

IUPAC4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan;prop-1-yne
SMILESC#CC.C=C1OCC(C(/C=C\CSC)=C/C)=C1C1=CC=CCC=C1
InChIInChI=1S/C19H22OS.C3H4/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17;1-3-2/h4-5,7-12H,2,6,13-14H2,1,3H3;1H,2H3/b12-9-,16-4+;
InChIKeyYURDULXVFWTHMU-GCNQPFQISA-N
MW338.52 g/mol
LogP5.77
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;prop-1-yne

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 (PubChem CID 145137065) has the molecular formula C22H26OS and a molecular weight of 338.52 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;prop-1-yne.

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;prop-1-yne
PubChem CID145137065
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-5-methylidene-3-[(2E,4Z)-6-methylsulfanylhexa-2,4-dien-3-yl]-2H-furan;prop-1-yne
SMILESC#CC.C=C1OCC(C(/C=C\CSC)=C/C)=C1C1=CC=CCC=C1
InChIInChI=1S/C19H22OS.C3H4/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17;1-3-2/h4-5,7-12H,2,6,13-14H2,1,3H3;1H,2H3/b12-9-,16-4+;
InChIKeyYURDULXVFWTHMU-GCNQPFQISA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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;prop-1-yne?
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;prop-1-yne (CID 145137065) is 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.
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;prop-1-yne?
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;prop-1-yne is C#CC.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;prop-1-yne?
The InChIKey is YURDULXVFWTHMU-GCNQPFQISA-N. The full InChI is InChI=1S/C19H22OS.C3H4/c1-4-16(12-9-13-21-3)18-14-20-15(2)19(18)17-10-7-5-6-8-11-17;1-3-2/h4-5,7-12H,2,6,13-14H2,1,3H3;1H,2H3/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;prop-1-yne?
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 has a molecular weight of 338.52 g/mol, XLogP of 5.77, 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;prop-1-yne is sourced from PubChem (CID 145137065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).