methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate

C20H22O4S2 — CID 139077715

IUPACmethyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCCCCSc1ccccc1C(=O)OC
InChIInChI=1S/C20H22O4S2/c1-23-19(21)15-9-3-5-11-17(15)25-13-7-8-14-26-18-12-6-4-10-16(18)20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyLFOKUYCXEHPETH-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.92
Rot. Bonds9

About methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate (PubChem CID 139077715) has the molecular formula C20H22O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
PubChem CID139077715
Molecular FormulaC20H22O4S2
Molecular Weight390.53 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCCCCSc1ccccc1C(=O)OC
InChIInChI=1S/C20H22O4S2/c1-23-19(21)15-9-3-5-11-17(15)25-13-7-8-14-26-18-12-6-4-10-16(18)20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyLFOKUYCXEHPETH-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate
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methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
prop-2-enyl 2-pentylsulfanylbenzoate
CID 70399381
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
CID 10854653
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate?
The IUPAC name of methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate (CID 139077715) is methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate is COC(=O)c1ccccc1SCCCCSc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate?
The InChIKey is LFOKUYCXEHPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S2/c1-23-19(21)15-9-3-5-11-17(15)25-13-7-8-14-26-18-12-6-4-10-16(18)20(22)24-2/h3-6,9-12H,7-8,13-14H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate?
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate has a molecular weight of 390.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate is sourced from PubChem (CID 139077715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).