6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one

C17H11ClO4S — CID 16724714

IUPAC6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H11ClO4S/c1-21-14-9-16-15(22-17(20)23-16)8-11(14)13(19)7-6-10-4-2-3-5-12(10)18/h2-9H,1H3/b7-6+
InChIKeyOEYCMDOZKWAJRR-VOTSOKGWSA-N
MW346.79 g/mol
LogP4.41
Rot. Bonds4

About 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one

6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one (PubChem CID 16724714) has the molecular formula C17H11ClO4S and a molecular weight of 346.79 g/mol. Its IUPAC name is 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
PubChem CID16724714
Molecular FormulaC17H11ClO4S
Molecular Weight346.79 g/mol
Exact Mass346.01
IUPAC Name6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc2sc(=O)oc2cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H11ClO4S/c1-21-14-9-16-15(22-17(20)23-16)8-11(14)13(19)7-6-10-4-2-3-5-12(10)18/h2-9H,1H3/b7-6+
InChIKeyOEYCMDOZKWAJRR-VOTSOKGWSA-N
XLogP4.41
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
CID 16724847
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one (CID 16724714) is 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one is COc1cc2sc(=O)oc2cc1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is OEYCMDOZKWAJRR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H11ClO4S/c1-21-14-9-16-15(22-17(20)23-16)8-11(14)13(19)7-6-10-4-2-3-5-12(10)18/h2-9H,1H3/b7-6+.
What are the key properties of 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one?
6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 346.79 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 16724714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).