4,5-bis(4-methoxyphenyl)dithiol-3-one

C17H14O3S2 — CID 13015959

IUPAC4,5-bis(4-methoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14O3S2/c1-19-13-7-3-11(4-8-13)15-16(21-22-17(15)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyHXHFMMHFTDDRIF-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.52
Rot. Bonds4

About 4,5-bis(4-methoxyphenyl)dithiol-3-one

4,5-bis(4-methoxyphenyl)dithiol-3-one (PubChem CID 13015959) has the molecular formula C17H14O3S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)dithiol-3-one.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)dithiol-3-one
PubChem CID13015959
Molecular FormulaC17H14O3S2
Molecular Weight330.43 g/mol
Exact Mass330.04
IUPAC Name4,5-bis(4-methoxyphenyl)dithiol-3-one
SMILESCOc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14O3S2/c1-19-13-7-3-11(4-8-13)15-16(21-22-17(15)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKeyHXHFMMHFTDDRIF-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)dithiol-3-one?
The IUPAC name of 4,5-bis(4-methoxyphenyl)dithiol-3-one (CID 13015959) is 4,5-bis(4-methoxyphenyl)dithiol-3-one.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)dithiol-3-one?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)dithiol-3-one is COc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)dithiol-3-one?
The InChIKey is HXHFMMHFTDDRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S2/c1-19-13-7-3-11(4-8-13)15-16(21-22-17(15)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)dithiol-3-one?
4,5-bis(4-methoxyphenyl)dithiol-3-one has a molecular weight of 330.43 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)dithiol-3-one is sourced from PubChem (CID 13015959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).