2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one

C18H25NOS — CID 156870341

IUPAC2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
SMILESCCCCCCCc1cc(=O)c2cc(CCS)ccc2[nH]1
InChIInChI=1S/C18H25NOS/c1-2-3-4-5-6-7-15-13-18(20)16-12-14(10-11-21)8-9-17(16)19-15/h8-9,12-13,21H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyDLUJCIRMUOJGFL-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.51
Rot. Bonds8

About 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one

2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one (PubChem CID 156870341) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
PubChem CID156870341
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
SMILESCCCCCCCc1cc(=O)c2cc(CCS)ccc2[nH]1
InChIInChI=1S/C18H25NOS/c1-2-3-4-5-6-7-15-13-18(20)16-12-14(10-11-21)8-9-17(16)19-15/h8-9,12-13,21H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyDLUJCIRMUOJGFL-UHFFFAOYSA-N
XLogP4.51
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-heptyl-1H-quinolin-4-one
CID 172676764
2-heptyl-1H-quinolin-4-one
CID 172676765
6-butyl-2-(methoxymethyl)-1H-quinolin-4-one
CID 55062157
6-bromo-2-butyl-1H-quinolin-4-one
CID 155408645
2-butyl-6-(trifluoromethyl)-1H-quinolin-4-one
CID 162537419
methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate
CID 178121539
2-[(Z)-undec-4-enyl]-1H-quinolin-4-one
CID 139586265
2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol
CID 116996346
4-oxo-6-propyl-1H-quinoline-2-carboxylic acid
CID 63375917
2-(5-methylhexyl)-1H-quinolin-4-one
CID 162656936
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
2-dodecyl-9H-carbazole
CID 21248548

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one?
The IUPAC name of 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one (CID 156870341) is 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one?
The canonical SMILES for 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one is CCCCCCCc1cc(=O)c2cc(CCS)ccc2[nH]1.
What is the InChIKey of 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one?
The InChIKey is DLUJCIRMUOJGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-2-3-4-5-6-7-15-13-18(20)16-12-14(10-11-21)8-9-17(16)19-15/h8-9,12-13,21H,2-7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one?
2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one has a molecular weight of 303.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one is sourced from PubChem (CID 156870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).