3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one

C23H18O4S2 — CID 58763441

IUPAC3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one
SMILESCOc1ccc(Sc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H18O4S2/c1-25-15-7-11-17(12-8-15)28-21-19-5-3-4-6-20(19)27-23(24)22(21)29-18-13-9-16(26-2)10-14-18/h3-14H,1-2H3
InChIKeyZXRDKLQHNUXHNI-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.11
Rot. Bonds6

About 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one

3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one (PubChem CID 58763441) has the molecular formula C23H18O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one.

Molecular Properties

Compound Name3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one
PubChem CID58763441
Molecular FormulaC23H18O4S2
Molecular Weight422.53 g/mol
Exact Mass422.06
IUPAC Name3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one
SMILESCOc1ccc(Sc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H18O4S2/c1-25-15-7-11-17(12-8-15)28-21-19-5-3-4-6-20(19)27-23(24)22(21)29-18-13-9-16(26-2)10-14-18/h3-14H,1-2H3
InChIKeyZXRDKLQHNUXHNI-UHFFFAOYSA-N
XLogP6.11
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
A 1062
CID 54703982
8-Ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
CID 7245933
ethyl 3-[(2-oxo-2H-chromen-4-yl)thio]-2-butenoate
CID 744370
7-Benzylsulfonyl-3,4-dimethylchromen-2-one
CID 11843158
4-hydroxy-2-(phenoxymethyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 54718230
3-(4-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 2135467
6-Methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245878
4-[5-(2-Methoxyphenyl)thiophen-2-yl]chromen-2-one
CID 135259602
4-[5-(4-Methoxyphenyl)thiophen-2-yl]chromen-2-one
CID 135259667
4-[5-(4-Methylphenyl)thiophen-2-yl]chromen-2-one
CID 135259679

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one?
The IUPAC name of 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one (CID 58763441) is 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one.
What is the SMILES notation for 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one?
The canonical SMILES for 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one is COc1ccc(Sc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one?
The InChIKey is ZXRDKLQHNUXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S2/c1-25-15-7-11-17(12-8-15)28-21-19-5-3-4-6-20(19)27-23(24)22(21)29-18-13-9-16(26-2)10-14-18/h3-14H,1-2H3.
What are the key properties of 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one?
3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one has a molecular weight of 422.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-methoxyphenyl)sulfanyl]chromen-2-one is sourced from PubChem (CID 58763441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).