(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one

C17H14O3S — CID 50903027

IUPAC(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)/C=C/c1ccccc1)OCS2
InChIInChI=1S/C17H14O3S/c1-19-15-10-17-16(20-11-21-17)9-13(15)14(18)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
InChIKeyIYFZNHCQJXUADW-BQYQJAHWSA-N
MW298.36 g/mol
LogP4.03
Rot. Bonds4

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

(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one (PubChem CID 50903027) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
PubChem CID50903027
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)/C=C/c1ccccc1)OCS2
InChIInChI=1S/C17H14O3S/c1-19-15-10-17-16(20-11-21-17)9-13(15)14(18)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+
InChIKeyIYFZNHCQJXUADW-BQYQJAHWSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.03
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-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871315
3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871760
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902406
3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
CID 66871755
[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 66888259
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871239
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
CID 5150631
(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
CID 50903026
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one (CID 50903027) is (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one is COc1cc2c(cc1C(=O)/C=C/c1ccccc1)OCS2.
What is the InChIKey of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one?
The InChIKey is IYFZNHCQJXUADW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14O3S/c1-19-15-10-17-16(20-11-21-17)9-13(15)14(18)8-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b8-7+.
What are the key properties of (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one?
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one has a molecular weight of 298.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 50903027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).