2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole

C16H20N2O2S — CID 127266515

IUPAC2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1cccc(C=CCCSC(C)c2nnc(C)o2)c1
InChIInChI=1S/C16H20N2O2S/c1-12(16-18-17-13(2)20-16)21-10-5-4-7-14-8-6-9-15(11-14)19-3/h4,6-9,11-12H,5,10H2,1-3H3
InChIKeyORVJOUHCZNTLRW-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.28
Rot. Bonds7

About 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole

2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 127266515) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID127266515
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1cccc(C=CCCSC(C)c2nnc(C)o2)c1
InChIInChI=1S/C16H20N2O2S/c1-12(16-18-17-13(2)20-16)21-10-5-4-7-14-8-6-9-15(11-14)19-3/h4,6-9,11-12H,5,10H2,1-3H3
InChIKeyORVJOUHCZNTLRW-UHFFFAOYSA-N
XLogP4.28
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(E)-6-(3-methoxyphenyl)hex-5-en-1-ol
CID 14739737
5-(3-methoxyphenyl)pent-4-en-1-ynyl-trimethylsilane
CID 68705662
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
2-[(Z)-3-(3-methoxyphenyl)prop-2-enyl]-1,3-dioxane
CID 117062487
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
1-(3-methoxyphenyl)-N-propan-2-ylmethanimine
CID 23423541
3-butoxy-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 56788826
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
N-[1-(3-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-en-1-amine
CID 57174286

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole (CID 127266515) is 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole is COc1cccc(C=CCCSC(C)c2nnc(C)o2)c1.
What is the InChIKey of 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is ORVJOUHCZNTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(16-18-17-13(2)20-16)21-10-5-4-7-14-8-6-9-15(11-14)19-3/h4,6-9,11-12H,5,10H2,1-3H3.
What are the key properties of 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole?
2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 304.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methoxyphenyl)but-3-enylsulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 127266515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).