methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate

C13H17NO3S — CID 54095020

IUPACmethyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C13H17NO3S/c1-14(2)13(16)18-11-7-5-4-6-10(11)8-9-12(15)17-3/h4-7H,8-9H2,1-3H3
InChIKeyMWNJEFQXITVLPX-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate

methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate (PubChem CID 54095020) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
PubChem CID54095020
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1SC(=O)N(C)C
InChIInChI=1S/C13H17NO3S/c1-14(2)13(16)18-11-7-5-4-6-10(11)8-9-12(15)17-3/h4-7H,8-9H2,1-3H3
InChIKeyMWNJEFQXITVLPX-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.57
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 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
methyl 2-[4-(dimethylcarbamoylsulfanyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
CID 88792652
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
methyl 2-[3-(2-hydroxyphenyl)propanoyl-methylamino]acetate
CID 43409761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate (CID 54095020) is methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate is COC(=O)CCc1ccccc1SC(=O)N(C)C.
What is the InChIKey of methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate?
The InChIKey is MWNJEFQXITVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14(2)13(16)18-11-7-5-4-6-10(11)8-9-12(15)17-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate?
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate has a molecular weight of 267.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 54095020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).