methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate

C16H16O2S2 — CID 121005395

IUPACmethyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCc2ccc(SC)cc2)c1
InChIInChI=1S/C16H16O2S2/c1-18-16(17)13-4-3-5-15(10-13)20-11-12-6-8-14(19-2)9-7-12/h3-10H,11H2,1-2H3
InChIKeyNKABLWCSRUZQSX-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.49
Rot. Bonds5

About methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate

methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate (PubChem CID 121005395) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
PubChem CID121005395
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCc2ccc(SC)cc2)c1
InChIInChI=1S/C16H16O2S2/c1-18-16(17)13-4-3-5-15(10-13)20-11-12-6-8-14(19-2)9-7-12/h3-10H,11H2,1-2H3
InChIKeyNKABLWCSRUZQSX-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate?
The IUPAC name of methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate (CID 121005395) is methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate is COC(=O)c1cccc(SCc2ccc(SC)cc2)c1.
What is the InChIKey of methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate?
The InChIKey is NKABLWCSRUZQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-18-16(17)13-4-3-5-15(10-13)20-11-12-6-8-14(19-2)9-7-12/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate?
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate has a molecular weight of 304.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 121005395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).