6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one

C18H10BrClO2S — CID 67008187

IUPAC6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one
SMILESO=C(/C=C\c1ccc(Cl)cc1)c1cc2cc(Br)ccc2sc1=O
InChIInChI=1S/C18H10BrClO2S/c19-13-4-8-17-12(9-13)10-15(18(22)23-17)16(21)7-3-11-1-5-14(20)6-2-11/h1-10H/b7-3-
InChIKeyDAHQOMJDHKYCCR-CLTKARDFSA-N
MW405.70 g/mol
LogP5.57
Rot. Bonds3

About 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one

6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one (PubChem CID 67008187) has the molecular formula C18H10BrClO2S and a molecular weight of 405.70 g/mol. Its IUPAC name is 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one
PubChem CID67008187
Molecular FormulaC18H10BrClO2S
Molecular Weight405.70 g/mol
Exact Mass403.93
IUPAC Name6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one
SMILESO=C(/C=C\c1ccc(Cl)cc1)c1cc2cc(Br)ccc2sc1=O
InChIInChI=1S/C18H10BrClO2S/c19-13-4-8-17-12(9-13)10-15(18(22)23-17)16(21)7-3-11-1-5-14(20)6-2-11/h1-10H/b7-3-
InChIKeyDAHQOMJDHKYCCR-CLTKARDFSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]thiochromen-2-one
CID 67008259
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-(4-bromophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 66667100
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
3-(3-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 71821318

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one?
The IUPAC name of 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one (CID 67008187) is 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one.
What is the SMILES notation for 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one?
The canonical SMILES for 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one is O=C(/C=C\c1ccc(Cl)cc1)c1cc2cc(Br)ccc2sc1=O.
What is the InChIKey of 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one?
The InChIKey is DAHQOMJDHKYCCR-CLTKARDFSA-N. The full InChI is InChI=1S/C18H10BrClO2S/c19-13-4-8-17-12(9-13)10-15(18(22)23-17)16(21)7-3-11-1-5-14(20)6-2-11/h1-10H/b7-3-.
What are the key properties of 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one?
6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one has a molecular weight of 405.70 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]thiochromen-2-one is sourced from PubChem (CID 67008187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).