S-quinolin-8-yl cyclohexanecarbothioate

C16H17NOS — CID 70789803

IUPACS-quinolin-8-yl cyclohexanecarbothioate
SMILESO=C(Sc1cccc2cccnc12)C1CCCCC1
InChIInChI=1S/C16H17NOS/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h4-5,8-11,13H,1-3,6-7H2
InChIKeyHIFJZIAUMLOBCD-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.43
Rot. Bonds2

About S-quinolin-8-yl cyclohexanecarbothioate

S-quinolin-8-yl cyclohexanecarbothioate (PubChem CID 70789803) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is S-quinolin-8-yl cyclohexanecarbothioate.

Molecular Properties

Compound NameS-quinolin-8-yl cyclohexanecarbothioate
PubChem CID70789803
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC NameS-quinolin-8-yl cyclohexanecarbothioate
SMILESO=C(Sc1cccc2cccnc12)C1CCCCC1
InChIInChI=1S/C16H17NOS/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h4-5,8-11,13H,1-3,6-7H2
InChIKeyHIFJZIAUMLOBCD-UHFFFAOYSA-N
XLogP4.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;S-quinolin-8-yl cyclohexanecarbothioate
CID 70789851
1-S,2-S-diquinolin-8-yl ethanebis(thioate)
CID 2318009
cyclopentyl(quinolin-8-yl)methanone
CID 81220027
N-quinolin-8-ylcyclohexanecarboxamide
CID 835933
S-pyridin-2-yl cyclohexanecarbothioate
CID 12531414
N-[(1S,2S)-2-methylcyclohexyl]-2-quinolin-8-ylsulfanylacetamide
CID 1276988
N-(2-quinolin-8-ylethyl)cyclohexanecarboxamide
CID 18149258
1-cyclohexyl-2-quinolin-8-ylethane-1,2-diol
CID 103459066
N'-quinolin-8-ylcyclohexanecarboximidamide
CID 63174574
8-sulfosulfanylquinoline
CID 175491006
S-phenyl cyclopentanecarbothioate
CID 14090314
3-(cyclohexanecarbonylamino)-N-quinolin-8-ylbenzamide
CID 39927304

Frequently Asked Questions

What is the IUPAC name of S-quinolin-8-yl cyclohexanecarbothioate?
The IUPAC name of S-quinolin-8-yl cyclohexanecarbothioate (CID 70789803) is S-quinolin-8-yl cyclohexanecarbothioate.
What is the SMILES notation for S-quinolin-8-yl cyclohexanecarbothioate?
The canonical SMILES for S-quinolin-8-yl cyclohexanecarbothioate is O=C(Sc1cccc2cccnc12)C1CCCCC1.
What is the InChIKey of S-quinolin-8-yl cyclohexanecarbothioate?
The InChIKey is HIFJZIAUMLOBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h4-5,8-11,13H,1-3,6-7H2.
What are the key properties of S-quinolin-8-yl cyclohexanecarbothioate?
S-quinolin-8-yl cyclohexanecarbothioate has a molecular weight of 271.38 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-quinolin-8-yl cyclohexanecarbothioate is sourced from PubChem (CID 70789803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).