benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate

C17H19NO3S — CID 167248449

IUPACbenzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
SMILESCc1ccc(N=S(C)(C)=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13-9-10-15(18-22(2,3)20)11-16(13)17(19)21-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyZGRRSXOBIQLFAK-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.71
Rot. Bonds4

About benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate

benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate (PubChem CID 167248449) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate.

Molecular Properties

Compound Namebenzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
PubChem CID167248449
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namebenzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
SMILESCc1ccc(N=S(C)(C)=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c1-13-9-10-15(18-22(2,3)20)11-16(13)17(19)21-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyZGRRSXOBIQLFAK-UHFFFAOYSA-N
XLogP3.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
CID 167248448
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-bromo-2-methylbenzoate
CID 22568915
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
CID 170335598
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate?
The IUPAC name of benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate (CID 167248449) is benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate.
What is the SMILES notation for benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate?
The canonical SMILES for benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate is Cc1ccc(N=S(C)(C)=O)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate?
The InChIKey is ZGRRSXOBIQLFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-9-10-15(18-22(2,3)20)11-16(13)17(19)21-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3.
What are the key properties of benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate?
benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate has a molecular weight of 317.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate is sourced from PubChem (CID 167248449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).