methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate

C13H16O3S — CID 77076595

IUPACmethyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1ccc(OC)cc1
InChIInChI=1S/C13H16O3S/c1-10(13(14)16-3)8-9-17-12-6-4-11(15-2)5-7-12/h4-8H,9H2,1-3H3
InChIKeyFBIBZYXWYWHULH-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.91
Rot. Bonds5

About methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate

methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate (PubChem CID 77076595) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
PubChem CID77076595
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1ccc(OC)cc1
InChIInChI=1S/C13H16O3S/c1-10(13(14)16-3)8-9-17-12-6-4-11(15-2)5-7-12/h4-8H,9H2,1-3H3
InChIKeyFBIBZYXWYWHULH-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-(3-methylbut-2-enylsulfanyl)benzene
CID 10488603
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
CID 77075122
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
CID 77076376
methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate
CID 106678057
1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
CID 77051169
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 77074684
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
CID 103230468
2-(4-methoxyphenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724032
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate (CID 77076595) is methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1ccc(OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate?
The InChIKey is FBIBZYXWYWHULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(13(14)16-3)8-9-17-12-6-4-11(15-2)5-7-12/h4-8H,9H2,1-3H3.
What are the key properties of methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate?
methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate has a molecular weight of 252.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate is sourced from PubChem (CID 77076595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).