methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate

C12H15NO3S — CID 20800578

IUPACmethyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(SC(=O)N(C)C)c1
InChIInChI=1S/C12H15NO3S/c1-8-5-6-9(11(14)16-4)7-10(8)17-12(15)13(2)3/h5-7H,1-4H3
InChIKeyGKJZAUAFQMGBGZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.56
Rot. Bonds2

About methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate

methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate (PubChem CID 20800578) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
PubChem CID20800578
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(SC(=O)N(C)C)c1
InChIInChI=1S/C12H15NO3S/c1-8-5-6-9(11(14)16-4)7-10(8)17-12(15)13(2)3/h5-7H,1-4H3
InChIKeyGKJZAUAFQMGBGZ-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.56
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

S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
CID 20800496
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate (CID 20800578) is methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate is COC(=O)c1ccc(C)c(SC(=O)N(C)C)c1.
What is the InChIKey of methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate?
The InChIKey is GKJZAUAFQMGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-5-6-9(11(14)16-4)7-10(8)17-12(15)13(2)3/h5-7H,1-4H3.
What are the key properties of methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate?
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate has a molecular weight of 253.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate is sourced from PubChem (CID 20800578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).