methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate

C11H11ClO2S2 — CID 143147341

IUPACmethyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC=S)c(Cl)c1
InChIInChI=1S/C11H11ClO2S2/c1-14-11(13)7-8-2-3-10(9(12)6-8)16-5-4-15/h2-4,6H,5,7H2,1H3
InChIKeyAUDBKNNSSOVCHY-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate

methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate (PubChem CID 143147341) has the molecular formula C11H11ClO2S2 and a molecular weight of 274.79 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
PubChem CID143147341
Molecular FormulaC11H11ClO2S2
Molecular Weight274.79 g/mol
Exact Mass273.99
IUPAC Namemethyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC=S)c(Cl)c1
InChIInChI=1S/C11H11ClO2S2/c1-14-11(13)7-8-2-3-10(9(12)6-8)16-5-4-15/h2-4,6H,5,7H2,1H3
InChIKeyAUDBKNNSSOVCHY-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 105426799
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[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
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CID 59377384
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
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methyl 2-[4-[3-(4-butyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-chlorophenyl]acetate
CID 57148045
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
CID 91881360
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
methyl 2-[3-chloro-4-[4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxy-2-propylphenyl]butylsulfanyl]phenyl]acetate
CID 135706026

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate (CID 143147341) is methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate is COC(=O)Cc1ccc(SCC=S)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate?
The InChIKey is AUDBKNNSSOVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S2/c1-14-11(13)7-8-2-3-10(9(12)6-8)16-5-4-15/h2-4,6H,5,7H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate?
methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate has a molecular weight of 274.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(2-sulfanylideneethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 143147341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).