3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one

C18H12O3S — CID 42632132

IUPAC3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one
SMILESCOc1ccc(-c2cc3c(sc4ccccc43)c(=O)o2)cc1
InChIInChI=1S/C18H12O3S/c1-20-12-8-6-11(7-9-12)15-10-14-13-4-2-3-5-16(13)22-17(14)18(19)21-15/h2-10H,1H3
InChIKeyHJCRLHJYMCNHKY-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.68
Rot. Bonds2

About 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one

3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one (PubChem CID 42632132) has the molecular formula C18H12O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one
PubChem CID42632132
Molecular FormulaC18H12O3S
Molecular Weight308.36 g/mol
Exact Mass308.05
IUPAC Name3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one
SMILESCOc1ccc(-c2cc3c(sc4ccccc43)c(=O)o2)cc1
InChIInChI=1S/C18H12O3S/c1-20-12-8-6-11(7-9-12)15-10-14-13-4-2-3-5-16(13)22-17(14)18(19)21-15/h2-10H,1H3
InChIKeyHJCRLHJYMCNHKY-UHFFFAOYSA-N
XLogP4.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one (CID 42632132) is 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one is COc1ccc(-c2cc3c(sc4ccccc43)c(=O)o2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
The InChIKey is HJCRLHJYMCNHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O3S/c1-20-12-8-6-11(7-9-12)15-10-14-13-4-2-3-5-16(13)22-17(14)18(19)21-15/h2-10H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one?
3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one has a molecular weight of 308.36 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-[1]benzothiolo[2,3-c]pyran-1-one is sourced from PubChem (CID 42632132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).