[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate

C21H13BrO3S2 — CID 4913226

IUPAC[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=S)sc3c2)cc1
InChIInChI=1S/C21H13BrO3S2/c1-12-2-4-14(5-3-12)20(23)24-16-10-17(13-6-8-15(22)9-7-13)19-18(11-16)27-21(26)25-19/h2-11H,1H3
InChIKeyQNBQDWVROKFIJF-UHFFFAOYSA-N
MW457.37 g/mol
LogP7.18
Rot. Bonds3

About [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate

[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate (PubChem CID 4913226) has the molecular formula C21H13BrO3S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate
PubChem CID4913226
Molecular FormulaC21H13BrO3S2
Molecular Weight457.37 g/mol
Exact Mass455.95
IUPAC Name[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=S)sc3c2)cc1
InChIInChI=1S/C21H13BrO3S2/c1-12-2-4-14(5-3-12)20(23)24-16-10-17(13-6-8-15(22)9-7-13)19-18(11-16)27-21(26)25-19/h2-11H,1H3
InChIKeyQNBQDWVROKFIJF-UHFFFAOYSA-N
XLogP7.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate?
The IUPAC name of [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate (CID 4913226) is [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate?
The canonical SMILES for [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(-c3ccc(Br)cc3)c3oc(=S)sc3c2)cc1.
What is the InChIKey of [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate?
The InChIKey is QNBQDWVROKFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO3S2/c1-12-2-4-14(5-3-12)20(23)24-16-10-17(13-6-8-15(22)9-7-13)19-18(11-16)27-21(26)25-19/h2-11H,1H3.
What are the key properties of [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate?
[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate has a molecular weight of 457.37 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 4913226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).