[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate

C23H20O6S2 — CID 170539195

IUPAC[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCS)cc2)ccc1OC(=O)c1ccc(OCS)cc1
InChIInChI=1S/C23H20O6S2/c1-15-12-20(28-22(24)16-2-6-18(7-3-16)26-13-30)10-11-21(15)29-23(25)17-4-8-19(9-5-17)27-14-31/h2-12,30-31H,13-14H2,1H3
InChIKeyHOHHJRPGPXVIRG-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.97
Rot. Bonds8

About [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate

[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate (PubChem CID 170539195) has the molecular formula C23H20O6S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
PubChem CID170539195
Molecular FormulaC23H20O6S2
Molecular Weight456.54 g/mol
Exact Mass456.07
IUPAC Name[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCS)cc2)ccc1OC(=O)c1ccc(OCS)cc1
InChIInChI=1S/C23H20O6S2/c1-15-12-20(28-22(24)16-2-6-18(7-3-16)26-13-30)10-11-21(15)29-23(25)17-4-8-19(9-5-17)27-14-31/h2-12,30-31H,13-14H2,1H3
InChIKeyHOHHJRPGPXVIRG-UHFFFAOYSA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
[3-methyl-4-[4-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
CID 100914819
[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate
CID 144914311
[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate
CID 67775997

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate?
The IUPAC name of [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate (CID 170539195) is [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate.
What is the SMILES notation for [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate?
The canonical SMILES for [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate is Cc1cc(OC(=O)c2ccc(OCS)cc2)ccc1OC(=O)c1ccc(OCS)cc1.
What is the InChIKey of [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate?
The InChIKey is HOHHJRPGPXVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6S2/c1-15-12-20(28-22(24)16-2-6-18(7-3-16)26-13-30)10-11-21(15)29-23(25)17-4-8-19(9-5-17)27-14-31/h2-12,30-31H,13-14H2,1H3.
What are the key properties of [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate?
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate has a molecular weight of 456.54 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate is sourced from PubChem (CID 170539195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).