methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate

C11H14N2O4S — CID 62188956

IUPACmethyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
SMILESCNc1ccc([N+](=O)[O-])cc1CSCC(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-12-10-4-3-9(13(15)16)5-8(10)6-18-7-11(14)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyMIKDBDKECXYJJD-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate

methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate (PubChem CID 62188956) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
PubChem CID62188956
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
SMILESCNc1ccc([N+](=O)[O-])cc1CSCC(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-12-10-4-3-9(13(15)16)5-8(10)6-18-7-11(14)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyMIKDBDKECXYJJD-UHFFFAOYSA-N
XLogP2.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114234608
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
N-methyl-4-nitro-2-(thiophen-2-ylsulfanylmethyl)aniline
CID 62188201
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
2-[(2,5-difluorophenyl)sulfanylmethyl]-N-methyl-4-nitroaniline
CID 62189840
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate (CID 62188956) is methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate is CNc1ccc([N+](=O)[O-])cc1CSCC(=O)OC.
What is the InChIKey of methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate?
The InChIKey is MIKDBDKECXYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-12-10-4-3-9(13(15)16)5-8(10)6-18-7-11(14)17-2/h3-5,12H,6-7H2,1-2H3.
What are the key properties of methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate?
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate has a molecular weight of 270.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate is sourced from PubChem (CID 62188956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).