1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene

C18H18O3S — CID 102261966

IUPAC1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
SMILESCOc1ccc(C#Cc2cc(OC)c(OC)cc2SC)cc1
InChIInChI=1S/C18H18O3S/c1-19-15-9-6-13(7-10-15)5-8-14-11-16(20-2)17(21-3)12-18(14)22-4/h6-7,9-12H,1-4H3
InChIKeyBWCHJQYDVWDUOI-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.83
Rot. Bonds4

About 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene

1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene (PubChem CID 102261966) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
PubChem CID102261966
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
SMILESCOc1ccc(C#Cc2cc(OC)c(OC)cc2SC)cc1
InChIInChI=1S/C18H18O3S/c1-19-15-9-6-13(7-10-15)5-8-14-11-16(20-2)17(21-3)12-18(14)22-4/h6-7,9-12H,1-4H3
InChIKeyBWCHJQYDVWDUOI-UHFFFAOYSA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
2-[2-(3,4-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]pyrazine
CID 171920307
4-methoxy-2-[2-(2-methoxyphenyl)ethynyl]-1-methylsulfanylbenzene
CID 102261973
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
CID 102256695

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene?
The IUPAC name of 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene (CID 102261966) is 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene.
What is the SMILES notation for 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene?
The canonical SMILES for 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene is COc1ccc(C#Cc2cc(OC)c(OC)cc2SC)cc1.
What is the InChIKey of 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene?
The InChIKey is BWCHJQYDVWDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-19-15-9-6-13(7-10-15)5-8-14-11-16(20-2)17(21-3)12-18(14)22-4/h6-7,9-12H,1-4H3.
What are the key properties of 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene?
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene has a molecular weight of 314.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene is sourced from PubChem (CID 102261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).