2-(4-nitrophenyl)sulfanylacetate

C8H6NO4S- — CID 6949291

IUPAC2-(4-nitrophenyl)sulfanylacetate
SMILESO=C([O-])CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)/p-1
InChIKeyAMSJBNMFXXARTQ-UHFFFAOYSA-M
MW212.21 g/mol
LogP0.44
Rot. Bonds4

About 2-(4-nitrophenyl)sulfanylacetate

2-(4-nitrophenyl)sulfanylacetate (PubChem CID 6949291) has the molecular formula C8H6NO4S- and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanylacetate
PubChem CID6949291
Molecular FormulaC8H6NO4S-
Molecular Weight212.21 g/mol
Exact Mass212.00
IUPAC Name2-(4-nitrophenyl)sulfanylacetate
SMILESO=C([O-])CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)/p-1
InChIKeyAMSJBNMFXXARTQ-UHFFFAOYSA-M
XLogP0.44
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
potassium 2-(4-fluorophenyl)sulfanylacetate
CID 23670823
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of 2-(4-nitrophenyl)sulfanylacetate (CID 6949291) is 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for 2-(4-nitrophenyl)sulfanylacetate is O=C([O-])CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is AMSJBNMFXXARTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)/p-1.
What are the key properties of 2-(4-nitrophenyl)sulfanylacetate?
2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 212.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 6949291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).