(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H16O4S — CID 50902235

IUPAC(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2OC)SCO3)cc1
InChIInChI=1S/C18H16O4S/c1-20-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(23-11-22-17)10-16(14)21-2/h3-10H,11H2,1-2H3/b8-5+
InChIKeyWURUPVNQTCOGJC-VMPITWQZSA-N
MW328.39 g/mol
LogP4.04
Rot. Bonds5

About (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 50902235) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID50902235
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2OC)SCO3)cc1
InChIInChI=1S/C18H16O4S/c1-20-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(23-11-22-17)10-16(14)21-2/h3-10H,11H2,1-2H3/b8-5+
InChIKeyWURUPVNQTCOGJC-VMPITWQZSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 50902235) is (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc3c(cc2OC)SCO3)cc1.
What is the InChIKey of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WURUPVNQTCOGJC-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16O4S/c1-20-13-6-3-12(4-7-13)5-8-15(19)14-9-17-18(23-11-22-17)10-16(14)21-2/h3-10H,11H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 328.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 50902235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).