[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate

C14H16O4S — CID 70403164

IUPAC[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(SCCC(=O)OC)cc1
InChIInChI=1S/C14H16O4S/c1-10(2)14(16)18-11-4-6-12(7-5-11)19-9-8-13(15)17-3/h4-7H,1,8-9H2,2-3H3
InChIKeyRXNWRUUOGPBADS-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.82
Rot. Bonds6

About [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate

[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 70403164) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID70403164
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(SCCC(=O)OC)cc1
InChIInChI=1S/C14H16O4S/c1-10(2)14(16)18-11-4-6-12(7-5-11)19-9-8-13(15)17-3/h4-7H,1,8-9H2,2-3H3
InChIKeyRXNWRUUOGPBADS-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
CID 139751824
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
CID 171377492
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate (CID 70403164) is [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(SCCC(=O)OC)cc1.
What is the InChIKey of [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is RXNWRUUOGPBADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-10(2)14(16)18-11-4-6-12(7-5-11)19-9-8-13(15)17-3/h4-7H,1,8-9H2,2-3H3.
What are the key properties of [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate?
[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 280.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 70403164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).