S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate

C15H16N2O5S — CID 171876863

IUPACS-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H16N2O5S/c1-9(18)23-7-5-14(19)15(20)11-2-3-13(17(21)22)12-8-16-6-4-10(11)12/h2-4,6,8,14-15,19-20H,5,7H2,1H3
InChIKeyFGFLMLWSKQIUTH-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.21
Rot. Bonds6

About S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate (PubChem CID 171876863) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
PubChem CID171876863
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameS-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H16N2O5S/c1-9(18)23-7-5-14(19)15(20)11-2-3-13(17(21)22)12-8-16-6-4-10(11)12/h2-4,6,8,14-15,19-20H,5,7H2,1H3
InChIKeyFGFLMLWSKQIUTH-UHFFFAOYSA-N
XLogP2.21
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170481068
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
3-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate (CID 171876863) is S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate?
The InChIKey is FGFLMLWSKQIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-9(18)23-7-5-14(19)15(20)11-2-3-13(17(21)22)12-8-16-6-4-10(11)12/h2-4,6,8,14-15,19-20H,5,7H2,1H3.
What are the key properties of S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate has a molecular weight of 336.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate is sourced from PubChem (CID 171876863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).