methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate

C21H17ClO2S2 — CID 2765521

IUPACmethyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO2S2/c1-24-21(23)18-7-3-5-9-20(18)25-14-15-6-2-4-8-19(15)26-17-12-10-16(22)11-13-17/h2-13H,14H2,1H3
InChIKeyNIGHUMPEUCXAOC-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.57
Rot. Bonds6

About methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate

methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate (PubChem CID 2765521) has the molecular formula C21H17ClO2S2 and a molecular weight of 400.95 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
PubChem CID2765521
Molecular FormulaC21H17ClO2S2
Molecular Weight400.95 g/mol
Exact Mass400.04
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO2S2/c1-24-21(23)18-7-3-5-9-20(18)25-14-15-6-2-4-8-19(15)26-17-12-10-16(22)11-13-17/h2-13H,14H2,1H3
InChIKeyNIGHUMPEUCXAOC-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123
methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
CID 175280034
methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
CID 2778937
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]but-2-enoate
CID 57003306
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate (CID 2765521) is methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate is COC(=O)c1ccccc1SCc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate?
The InChIKey is NIGHUMPEUCXAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO2S2/c1-24-21(23)18-7-3-5-9-20(18)25-14-15-6-2-4-8-19(15)26-17-12-10-16(22)11-13-17/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate?
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate has a molecular weight of 400.95 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate is sourced from PubChem (CID 2765521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).