dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate

C16H19N3O9S2 — CID 14910753

IUPACdimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate
SMILESCCSC(=O)c1c(NC(SCC)(C(=O)OC)C(=O)OC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O9S2/c1-5-29-13(20)12-10(7-9(18(23)24)8-11(12)19(25)26)17-16(30-6-2,14(21)27-3)15(22)28-4/h7-8,17H,5-6H2,1-4H3
InChIKeyRCLSEGDSUZJFBV-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.60
Rot. Bonds10

About dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate

dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate (PubChem CID 14910753) has the molecular formula C16H19N3O9S2 and a molecular weight of 461.47 g/mol. Its IUPAC name is dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate
PubChem CID14910753
Molecular FormulaC16H19N3O9S2
Molecular Weight461.47 g/mol
Exact Mass461.06
IUPAC Namedimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate
SMILESCCSC(=O)c1c(NC(SCC)(C(=O)OC)C(=O)OC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O9S2/c1-5-29-13(20)12-10(7-9(18(23)24)8-11(12)19(25)26)17-16(30-6-2,14(21)27-3)15(22)28-4/h7-8,17H,5-6H2,1-4H3
InChIKeyRCLSEGDSUZJFBV-UHFFFAOYSA-N
XLogP2.60
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
CID 57138084
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,4,6-trinitrobenzoic acid
CID 8518
(2-methyl-4,6-dinitrobenzoyl)carbamic acid
CID 88762705
azane;2,4,6-trinitrobenzoic acid
CID 173315139
methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
CID 10641372
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
CID 10500538
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate?
The IUPAC name of dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate (CID 14910753) is dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate.
What is the SMILES notation for dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate?
The canonical SMILES for dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate is CCSC(=O)c1c(NC(SCC)(C(=O)OC)C(=O)OC)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate?
The InChIKey is RCLSEGDSUZJFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O9S2/c1-5-29-13(20)12-10(7-9(18(23)24)8-11(12)19(25)26)17-16(30-6-2,14(21)27-3)15(22)28-4/h7-8,17H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate?
dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate has a molecular weight of 461.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate is sourced from PubChem (CID 14910753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).