1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C18H20O3S — CID 6296346

IUPAC1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
InChIKeyMBPCWAWSQVINQF-AATRIKPKSA-N
MW316.42 g/mol
LogP4.60
Rot. Bonds6

About 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 6296346) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID6296346
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
InChIKeyMBPCWAWSQVINQF-AATRIKPKSA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
CID 141245082
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
1,3-difluoro-5-[2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 54419898

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 6296346) is 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is MBPCWAWSQVINQF-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 316.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 6296346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).