4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine

C22H31FS — CID 144513074

IUPAC4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine
SMILESC=C(/C=C\C=C/C)C1=CC=C(/C=C(/C=C\CC)CC)CCS1(C)F
InChIInChI=1S/C22H31FS/c1-6-9-11-12-19(4)22-15-14-21(16-17-24(22,5)23)18-20(8-3)13-10-7-2/h6,9-15,18H,4,7-8,16-17H2,1-3,5H3/b9-6-,12-11-,13-10-,20-18+
InChIKeyWEKGDQXTRTUEGU-PBFGVSABSA-N
MW346.56 g/mol
LogP7.51
Rot. Bonds7

About 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine

4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine (PubChem CID 144513074) has the molecular formula C22H31FS and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine.

Molecular Properties

Compound Name4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine
PubChem CID144513074
Molecular FormulaC22H31FS
Molecular Weight346.56 g/mol
Exact Mass346.21
IUPAC Name4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine
SMILESC=C(/C=C\C=C/C)C1=CC=C(/C=C(/C=C\CC)CC)CCS1(C)F
InChIInChI=1S/C22H31FS/c1-6-9-11-12-19(4)22-15-14-21(16-17-24(22,5)23)18-20(8-3)13-10-7-2/h6,9-15,18H,4,7-8,16-17H2,1-3,5H3/b9-6-,12-11-,13-10-,20-18+
InChIKeyWEKGDQXTRTUEGU-PBFGVSABSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.51
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 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine?
The IUPAC name of 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine (CID 144513074) is 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine.
What is the SMILES notation for 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine?
The canonical SMILES for 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine is C=C(/C=C\C=C/C)C1=CC=C(/C=C(/C=C\CC)CC)CCS1(C)F.
What is the InChIKey of 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine?
The InChIKey is WEKGDQXTRTUEGU-PBFGVSABSA-N. The full InChI is InChI=1S/C22H31FS/c1-6-9-11-12-19(4)22-15-14-21(16-17-24(22,5)23)18-20(8-3)13-10-7-2/h6,9-15,18H,4,7-8,16-17H2,1-3,5H3/b9-6-,12-11-,13-10-,20-18+.
What are the key properties of 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine?
4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine has a molecular weight of 346.56 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-2-ethylhexa-1,3-dienyl]-1-fluoro-7-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-2,3-dihydrothiepine is sourced from PubChem (CID 144513074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).