2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one

C31H28O5S — CID 10529757

IUPAC2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3S2)cc1OC
InChIInChI=1S/C31H28O5S/c1-33-25-14-13-23(17-28(25)34-2)29-18-24(32)30-26(35-19-21-9-5-3-6-10-21)15-16-27(31(30)37-29)36-20-22-11-7-4-8-12-22/h3-17,29H,18-20H2,1-2H3
InChIKeySBIJLNOBTVKUCN-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.28
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one

2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one (PubChem CID 10529757) has the molecular formula C31H28O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
PubChem CID10529757
Molecular FormulaC31H28O5S
Molecular Weight512.63 g/mol
Exact Mass512.17
IUPAC Name2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3S2)cc1OC
InChIInChI=1S/C31H28O5S/c1-33-25-14-13-23(17-28(25)34-2)29-18-24(32)30-26(35-19-21-9-5-3-6-10-21)15-16-27(31(30)37-29)36-20-22-11-7-4-8-12-22/h3-17,29H,18-20H2,1-2H3
InChIKeySBIJLNOBTVKUCN-UHFFFAOYSA-N
XLogP7.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one (CID 10529757) is 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one is COc1ccc(C2CC(=O)c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3S2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
The InChIKey is SBIJLNOBTVKUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O5S/c1-33-25-14-13-23(17-28(25)34-2)29-18-24(32)30-26(35-19-21-9-5-3-6-10-21)15-16-27(31(30)37-29)36-20-22-11-7-4-8-12-22/h3-17,29H,18-20H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one?
2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one has a molecular weight of 512.63 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,8-bis(phenylmethoxy)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 10529757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).