methyl 2-sulfanylbenzoate;sulfuryl dichloride

C8H8Cl2O4S2 — CID 87177187

IUPACmethyl 2-sulfanylbenzoate;sulfuryl dichloride
SMILESCOC(=O)c1ccccc1S.O=S(=O)(Cl)Cl
InChIInChI=1S/C8H8O2S.Cl2O2S/c1-10-8(9)6-4-2-3-5-7(6)11;1-5(2,3)4/h2-5,11H,1H3;
InChIKeyKZESSMBVYOVXCX-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.47
Rot. Bonds1

About methyl 2-sulfanylbenzoate;sulfuryl dichloride

methyl 2-sulfanylbenzoate;sulfuryl dichloride (PubChem CID 87177187) has the molecular formula C8H8Cl2O4S2 and a molecular weight of 303.19 g/mol. Its IUPAC name is methyl 2-sulfanylbenzoate;sulfuryl dichloride.

Molecular Properties

Compound Namemethyl 2-sulfanylbenzoate;sulfuryl dichloride
PubChem CID87177187
Molecular FormulaC8H8Cl2O4S2
Molecular Weight303.19 g/mol
Exact Mass301.92
IUPAC Namemethyl 2-sulfanylbenzoate;sulfuryl dichloride
SMILESCOC(=O)c1ccccc1S.O=S(=O)(Cl)Cl
InChIInChI=1S/C8H8O2S.Cl2O2S/c1-10-8(9)6-4-2-3-5-7(6)11;1-5(2,3)4/h2-5,11H,1H3;
InChIKeyKZESSMBVYOVXCX-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-sulfanylbenzoate
CID 70148782
di(113C)methyl benzene-1,2-dicarboxylate
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dimethyl benzene-1,2-dicarboxylate;methane
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methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
CID 146271151
fluoro 2-sulfanylbenzoate
CID 143951805
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
CID 159047160
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
CID 143927120
CID 143927120
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl benzoate;sulfuryl dichloride;toluene
CID 162034075

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylbenzoate;sulfuryl dichloride?
The IUPAC name of methyl 2-sulfanylbenzoate;sulfuryl dichloride (CID 87177187) is methyl 2-sulfanylbenzoate;sulfuryl dichloride.
What is the SMILES notation for methyl 2-sulfanylbenzoate;sulfuryl dichloride?
The canonical SMILES for methyl 2-sulfanylbenzoate;sulfuryl dichloride is COC(=O)c1ccccc1S.O=S(=O)(Cl)Cl.
What is the InChIKey of methyl 2-sulfanylbenzoate;sulfuryl dichloride?
The InChIKey is KZESSMBVYOVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S.Cl2O2S/c1-10-8(9)6-4-2-3-5-7(6)11;1-5(2,3)4/h2-5,11H,1H3;.
What are the key properties of methyl 2-sulfanylbenzoate;sulfuryl dichloride?
methyl 2-sulfanylbenzoate;sulfuryl dichloride has a molecular weight of 303.19 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylbenzoate;sulfuryl dichloride is sourced from PubChem (CID 87177187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).