2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate

C11H12N2O5S — CID 175375616

IUPAC2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
SMILESNC(=O)OCCSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5S/c12-11(15)18-5-6-19-7-10(14)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H2,12,15)
InChIKeyJKLOWPPWVOWYTC-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate

2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate (PubChem CID 175375616) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
PubChem CID175375616
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
SMILESNC(=O)OCCSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O5S/c12-11(15)18-5-6-19-7-10(14)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H2,12,15)
InChIKeyJKLOWPPWVOWYTC-UHFFFAOYSA-N
XLogP1.61
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
CID 43218442
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2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
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CID 174494585
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2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
4-nitrobenzohydrazide;hydrochloride
CID 172718286
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate?
The IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate (CID 175375616) is 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate.
What is the SMILES notation for 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate?
The canonical SMILES for 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate is NC(=O)OCCSCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate?
The InChIKey is JKLOWPPWVOWYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c12-11(15)18-5-6-19-7-10(14)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H2,12,15).
What are the key properties of 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate?
2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate has a molecular weight of 284.29 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate is sourced from PubChem (CID 175375616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).