2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid

C15H18O4S — CID 54350182

IUPAC2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)C=Cc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-15(2,3)19-14(18)9-6-11-4-7-12(8-5-11)20-10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17)
InChIKeyUFDVUHYUUJHCHX-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid

2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid (PubChem CID 54350182) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
PubChem CID54350182
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)C=Cc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-15(2,3)19-14(18)9-6-11-4-7-12(8-5-11)20-10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17)
InChIKeyUFDVUHYUUJHCHX-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
CID 67083856
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
magnesium;tert-butyl (E)-3-phenylprop-2-enoate;chloride
CID 126744440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid (CID 54350182) is 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid is CC(C)(C)OC(=O)C=Cc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid?
The InChIKey is UFDVUHYUUJHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-15(2,3)19-14(18)9-6-11-4-7-12(8-5-11)20-10-13(16)17/h4-9H,10H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid?
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid has a molecular weight of 294.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 54350182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).