2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate

C9H13N3O5S — CID 143197186

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)OCCS
InChIInChI=1S/C9H13N3O5S/c1-7-10-6-8(12(14)15)11(7)2-3-16-9(13)17-4-5-18/h6,18H,2-5H2,1H3
InChIKeyZANNADPAOHGKDT-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.18
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate (PubChem CID 143197186) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
PubChem CID143197186
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)OCCS
InChIInChI=1S/C9H13N3O5S/c1-7-10-6-8(12(14)15)11(7)2-3-16-9(13)17-4-5-18/h6,18H,2-5H2,1H3
InChIKeyZANNADPAOHGKDT-UHFFFAOYSA-N
XLogP1.18
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride
CID 54591176
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate (CID 143197186) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)OCCS.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate?
The InChIKey is ZANNADPAOHGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-7-10-6-8(12(14)15)11(7)2-3-16-9(13)17-4-5-18/h6,18H,2-5H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate has a molecular weight of 275.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate is sourced from PubChem (CID 143197186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).