[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate

C34H32O3S2 — CID 172559168

IUPAC[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate
SMILESCCSC(SCC)=C(OC(=O)c1ccc(OC)cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32O3S2/c1-4-38-34(39-5-2)32(37-33(35)28-21-23-29(36-3)24-22-28)31(27-19-13-8-14-20-27)30(25-15-9-6-10-16-25)26-17-11-7-12-18-26/h6-24H,4-5H2,1-3H3
InChIKeyVVEHBDGUQNLSPW-UHFFFAOYSA-N
MW552.76 g/mol
LogP9.19
Rot. Bonds11

About [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate

[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate (PubChem CID 172559168) has the molecular formula C34H32O3S2 and a molecular weight of 552.76 g/mol. Its IUPAC name is [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate
PubChem CID172559168
Molecular FormulaC34H32O3S2
Molecular Weight552.76 g/mol
Exact Mass552.18
IUPAC Name[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate
SMILESCCSC(SCC)=C(OC(=O)c1ccc(OC)cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32O3S2/c1-4-38-34(39-5-2)32(37-33(35)28-21-23-29(36-3)24-22-28)31(27-19-13-8-14-20-27)30(25-15-9-6-10-16-25)26-17-11-7-12-18-26/h6-24H,4-5H2,1-3H3
InChIKeyVVEHBDGUQNLSPW-UHFFFAOYSA-N
XLogP9.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(4E)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)-6,6-dimethylhepta-1,4-dien-3-one
CID 154718589
acetic acid;4-[1-(4-methoxyphenyl)-2,2-diphenylethenyl]phenol
CID 71403634
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate
CID 86099043
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879

Frequently Asked Questions

What is the IUPAC name of [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate?
The IUPAC name of [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate (CID 172559168) is [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate is CCSC(SCC)=C(OC(=O)c1ccc(OC)cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate?
The InChIKey is VVEHBDGUQNLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O3S2/c1-4-38-34(39-5-2)32(37-33(35)28-21-23-29(36-3)24-22-28)31(27-19-13-8-14-20-27)30(25-15-9-6-10-16-25)26-17-11-7-12-18-26/h6-24H,4-5H2,1-3H3.
What are the key properties of [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate?
[1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate has a molecular weight of 552.76 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-bis(ethylsulfanyl)-3,4,4-triphenylbuta-1,3-dien-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 172559168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).