5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one

C19H14O3S — CID 945343

IUPAC5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one
SMILESCc1cc2c(O)c(-c3ccccc3)c3sc(=O)oc3c2cc1C
InChIInChI=1S/C19H14O3S/c1-10-8-13-14(9-11(10)2)17-18(23-19(21)22-17)15(16(13)20)12-6-4-3-5-7-12/h3-9,20H,1-2H3
InChIKeyCNEVPARHIUXNQD-UHFFFAOYSA-N
MW322.38 g/mol
LogP5.00
Rot. Bonds1

About 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one

5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one (PubChem CID 945343) has the molecular formula C19H14O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one
PubChem CID945343
Molecular FormulaC19H14O3S
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Name5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one
SMILESCc1cc2c(O)c(-c3ccccc3)c3sc(=O)oc3c2cc1C
InChIInChI=1S/C19H14O3S/c1-10-8-13-14(9-11(10)2)17-18(23-19(21)22-17)15(16(13)20)12-6-4-3-5-7-12/h3-9,20H,1-2H3
InChIKeyCNEVPARHIUXNQD-UHFFFAOYSA-N
XLogP5.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 139068
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CID 4227267
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CID 595557
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CID 946384
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CID 4412445
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CID 16432153
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CID 86200896
CID 86200896

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one (CID 945343) is 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one is Cc1cc2c(O)c(-c3ccccc3)c3sc(=O)oc3c2cc1C.
What is the InChIKey of 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one?
The InChIKey is CNEVPARHIUXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3S/c1-10-8-13-14(9-11(10)2)17-18(23-19(21)22-17)15(16(13)20)12-6-4-3-5-7-12/h3-9,20H,1-2H3.
What are the key properties of 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one?
5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one has a molecular weight of 322.38 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,8-dimethyl-4-phenylbenzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 945343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).