2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran

C16H22S — CID 123985171

IUPAC2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran
SMILESCC=CC(=CC)C1=CCC=C(C(=CC)CC)S1
InChIInChI=1S/C16H22S/c1-5-10-14(8-4)16-12-9-11-15(17-16)13(6-2)7-3/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyLUBUCUZJLZVOIX-UHFFFAOYSA-N
MW246.42 g/mol
LogP5.77
Rot. Bonds4

About 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran

2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran (PubChem CID 123985171) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran.

Molecular Properties

Compound Name2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran
PubChem CID123985171
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran
SMILESCC=CC(=CC)C1=CCC=C(C(=CC)CC)S1
InChIInChI=1S/C16H22S/c1-5-10-14(8-4)16-12-9-11-15(17-16)13(6-2)7-3/h5-6,8,10-12H,7,9H2,1-4H3
InChIKeyLUBUCUZJLZVOIX-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2,3-Bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
CID 13020089
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
1-(2-Methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 143964347
(2E)-2-[(4E)-5,6-difluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-[(E)-prop-1-enyl]thiophene
CID 145203814
(2E)-2-[(4Z)-6-fluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-propylthiophene
CID 145203819
(2Z)-3-methylidene-5-propyl-2-[(4E)-1,5,6-trifluoro-2,3-dimethylidenehepta-4,6-dienylidene]thiophene
CID 145203831
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
(3Z,7Z,9E)-10-fluoro-3-[(1Z,3E)-4-fluoropenta-1,3-dienyl]-6-methylidene-1-thiacycloundeca-3,7,9-triene
CID 167281450
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910
4-ethenyl-2-methyl-3,6-dihydro-2H-thiopyran
CID 134945502
1-(1-Tert-butylsulfanylethyl)-4-fluorobenzene-6-ide
CID 101857950

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran?
The IUPAC name of 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran (CID 123985171) is 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran.
What is the SMILES notation for 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran?
The canonical SMILES for 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran is CC=CC(=CC)C1=CCC=C(C(=CC)CC)S1.
What is the InChIKey of 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran?
The InChIKey is LUBUCUZJLZVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-5-10-14(8-4)16-12-9-11-15(17-16)13(6-2)7-3/h5-6,8,10-12H,7,9H2,1-4H3.
What are the key properties of 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran?
2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran has a molecular weight of 246.42 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran is sourced from PubChem (CID 123985171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).