methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate

C13H17NO3S — CID 66113999

IUPACmethyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccccc1C(N)=O
InChIInChI=1S/C13H17NO3S/c1-9(13(16)17-2)7-18-8-10-5-3-4-6-11(10)12(14)15/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyUGVGVQGQFRWFCG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 66113999) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
PubChem CID66113999
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1ccccc1C(N)=O
InChIInChI=1S/C13H17NO3S/c1-9(13(16)17-2)7-18-8-10-5-3-4-6-11(10)12(14)15/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyUGVGVQGQFRWFCG-UHFFFAOYSA-N
XLogP1.83
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopropylsulfanylmethyl)benzamide
CID 66218202
(2R)-2-amino-3-[(2-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 70542602
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 113453500
methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
CID 78992949
2-[(2-carbamoylphenyl)methylsulfanyl]acetic acid
CID 24694851
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
2-[2-[1-(2-carbamoylphenyl)-2-methylpropan-2-yl]sulfanyl-2-methylpropyl]benzamide
CID 156768959
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate (CID 66113999) is methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1ccccc1C(N)=O.
What is the InChIKey of methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is UGVGVQGQFRWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(13(16)17-2)7-18-8-10-5-3-4-6-11(10)12(14)15/h3-6,9H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66113999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).