3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one

C18H15BrO3S — CID 66871760

IUPAC3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=Cc1ccc(Br)cc1)SCCO2
InChIInChI=1S/C18H15BrO3S/c1-21-16-11-17-18(23-9-8-22-17)10-14(16)15(20)7-4-12-2-5-13(19)6-3-12/h2-7,10-11H,8-9H2,1H3
InChIKeyPIMUTKAMNFUXBO-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.84
Rot. Bonds4

About 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one

3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one (PubChem CID 66871760) has the molecular formula C18H15BrO3S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
PubChem CID66871760
Molecular FormulaC18H15BrO3S
Molecular Weight391.29 g/mol
Exact Mass389.99
IUPAC Name3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=Cc1ccc(Br)cc1)SCCO2
InChIInChI=1S/C18H15BrO3S/c1-21-16-11-17-18(23-9-8-22-17)10-14(16)15(20)7-4-12-2-5-13(19)6-3-12/h2-7,10-11H,8-9H2,1H3
InChIKeyPIMUTKAMNFUXBO-UHFFFAOYSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.84
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

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
(E)-1-(6-methoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 50902406
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
1-(5-methoxy-3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 66871239
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
3-(3-hydroxy-4-methoxyphenyl)-1-(6-methoxy-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-7-yl)prop-2-en-1-one
CID 66871726
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one (CID 66871760) is 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one is COc1cc2c(cc1C(=O)C=Cc1ccc(Br)cc1)SCCO2.
What is the InChIKey of 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
The InChIKey is PIMUTKAMNFUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO3S/c1-21-16-11-17-18(23-9-8-22-17)10-14(16)15(20)7-4-12-2-5-13(19)6-3-12/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one has a molecular weight of 391.29 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 66871760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).