methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate

C13H17NO4S — CID 66114664

IUPACmethyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4S/c1-10(13(15)18-2)9-19-8-7-11-5-3-4-6-12(11)14(16)17/h3-6,10H,7-9H2,1-2H3
InChIKeyDZLWGKICBBAVMC-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.68
Rot. Bonds7

About methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate

methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate (PubChem CID 66114664) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
PubChem CID66114664
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4S/c1-10(13(15)18-2)9-19-8-7-11-5-3-4-6-12(11)14(16)17/h3-6,10H,7-9H2,1-2H3
InChIKeyDZLWGKICBBAVMC-UHFFFAOYSA-N
XLogP2.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate (CID 66114664) is methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate is COC(=O)C(C)CSCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate?
The InChIKey is DZLWGKICBBAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(13(15)18-2)9-19-8-7-11-5-3-4-6-12(11)14(16)17/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate?
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate has a molecular weight of 283.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate is sourced from PubChem (CID 66114664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).