methyl 2-(dimethylcarbamoylsulfanyl)benzoate

C11H13NO3S — CID 21014334

IUPACmethyl 2-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)N(C)C
InChIInChI=1S/C11H13NO3S/c1-12(2)11(14)16-9-7-5-4-6-8(9)10(13)15-3/h4-7H,1-3H3
InChIKeyRVBIXAXSYALPPD-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.25
Rot. Bonds2

About methyl 2-(dimethylcarbamoylsulfanyl)benzoate

methyl 2-(dimethylcarbamoylsulfanyl)benzoate (PubChem CID 21014334) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-(dimethylcarbamoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(dimethylcarbamoylsulfanyl)benzoate
PubChem CID21014334
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 2-(dimethylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)N(C)C
InChIInChI=1S/C11H13NO3S/c1-12(2)11(14)16-9-7-5-4-6-8(9)10(13)15-3/h4-7H,1-3H3
InChIKeyRVBIXAXSYALPPD-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
CID 146271151
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 3-(dimethylcarbamoylsulfanyl)naphthalene-1-carboxylate
CID 22622310
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
methyl 2-[4-hydroxy-3-(2-methoxycarbonylphenyl)sulfanyl-2-oxoimidazol-1-yl]sulfanylbenzoate
CID 54385675
methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylcarbamoylsulfanyl)benzoate?
The IUPAC name of methyl 2-(dimethylcarbamoylsulfanyl)benzoate (CID 21014334) is methyl 2-(dimethylcarbamoylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(dimethylcarbamoylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(dimethylcarbamoylsulfanyl)benzoate is COC(=O)c1ccccc1SC(=O)N(C)C.
What is the InChIKey of methyl 2-(dimethylcarbamoylsulfanyl)benzoate?
The InChIKey is RVBIXAXSYALPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12(2)11(14)16-9-7-5-4-6-8(9)10(13)15-3/h4-7H,1-3H3.
What are the key properties of methyl 2-(dimethylcarbamoylsulfanyl)benzoate?
methyl 2-(dimethylcarbamoylsulfanyl)benzoate has a molecular weight of 239.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylcarbamoylsulfanyl)benzoate is sourced from PubChem (CID 21014334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).