2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C23H20S — CID 59770332

IUPAC2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCSc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C23H20S/c1-24-20-10-6-7-17(15-20)16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-12,15-16H,13-14H2,1H3
InChIKeyPFQGZCGTEIXTOZ-UHFFFAOYSA-N
MW328.48 g/mol
LogP6.10
Rot. Bonds2

About 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 59770332) has the molecular formula C23H20S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID59770332
Molecular FormulaC23H20S
Molecular Weight328.48 g/mol
Exact Mass328.13
IUPAC Name2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCSc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C23H20S/c1-24-20-10-6-7-17(15-20)16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-12,15-16H,13-14H2,1H3
InChIKeyPFQGZCGTEIXTOZ-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 101437430
3-[(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68935514
2-fluoro-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenol
CID 59770522
2-[[3-(difluoromethyl)phenyl]methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770023
3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline
CID 68935761
3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68937227
(2Z)-2-[(3-chlorophenyl)methylidene]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 58613380
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]propane-2-sulfonamide
CID 59770264
5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)phenyl]-1H-pyrazole
CID 59770140
3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68942661
2-[(4-methoxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770212
(2E)-2-benzylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
CID 59770262

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 59770332) is 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is CSc1cccc(C=C2c3ccccc3CCc3ccccc32)c1.
What is the InChIKey of 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is PFQGZCGTEIXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S/c1-24-20-10-6-7-17(15-20)16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 328.48 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 59770332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).