propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate

C14H14N2O4S — CID 133353880

IUPACpropan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H14N2O4S/c1-9(2)20-14(17)8-21-13-4-3-12(16(18)19)11-7-15-6-5-10(11)13/h3-7,9H,8H2,1-2H3
InChIKeyJSFXMSHLOIFCMH-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.19
Rot. Bonds5

About propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate

propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate (PubChem CID 133353880) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
PubChem CID133353880
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namepropan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H14N2O4S/c1-9(2)20-14(17)8-21-13-4-3-12(16(18)19)11-7-15-6-5-10(11)13/h3-7,9H,8H2,1-2H3
InChIKeyJSFXMSHLOIFCMH-UHFFFAOYSA-N
XLogP3.19
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
CID 15013410
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate (CID 133353880) is propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate is CC(C)OC(=O)CSc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate?
The InChIKey is JSFXMSHLOIFCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9(2)20-14(17)8-21-13-4-3-12(16(18)19)11-7-15-6-5-10(11)13/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate?
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate has a molecular weight of 306.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate is sourced from PubChem (CID 133353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).