formic acid;S-quinolin-8-yl cyclohexanecarbothioate

C17H19NO3S — CID 70789851

IUPACformic acid;S-quinolin-8-yl cyclohexanecarbothioate
SMILESO=C(Sc1cccc2cccnc12)C1CCCCC1.O=CO
InChIInChI=1S/C16H17NOS.CH2O2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14;2-1-3/h4-5,8-11,13H,1-3,6-7H2;1H,(H,2,3)
InChIKeyGYODUVZGDSZLBI-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.13
Rot. Bonds2

About formic acid;S-quinolin-8-yl cyclohexanecarbothioate

formic acid;S-quinolin-8-yl cyclohexanecarbothioate (PubChem CID 70789851) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is formic acid;S-quinolin-8-yl cyclohexanecarbothioate.

Molecular Properties

Compound Nameformic acid;S-quinolin-8-yl cyclohexanecarbothioate
PubChem CID70789851
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameformic acid;S-quinolin-8-yl cyclohexanecarbothioate
SMILESO=C(Sc1cccc2cccnc12)C1CCCCC1.O=CO
InChIInChI=1S/C16H17NOS.CH2O2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14;2-1-3/h4-5,8-11,13H,1-3,6-7H2;1H,(H,2,3)
InChIKeyGYODUVZGDSZLBI-UHFFFAOYSA-N
XLogP4.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-quinolin-8-yl cyclohexanecarbothioate
CID 70789803
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
2-cyclopentyl-1-quinolin-8-ylethanol
CID 65149248
1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride
CID 18462542

Frequently Asked Questions

What is the IUPAC name of formic acid;S-quinolin-8-yl cyclohexanecarbothioate?
The IUPAC name of formic acid;S-quinolin-8-yl cyclohexanecarbothioate (CID 70789851) is formic acid;S-quinolin-8-yl cyclohexanecarbothioate.
What is the SMILES notation for formic acid;S-quinolin-8-yl cyclohexanecarbothioate?
The canonical SMILES for formic acid;S-quinolin-8-yl cyclohexanecarbothioate is O=C(Sc1cccc2cccnc12)C1CCCCC1.O=CO.
What is the InChIKey of formic acid;S-quinolin-8-yl cyclohexanecarbothioate?
The InChIKey is GYODUVZGDSZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS.CH2O2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14;2-1-3/h4-5,8-11,13H,1-3,6-7H2;1H,(H,2,3).
What are the key properties of formic acid;S-quinolin-8-yl cyclohexanecarbothioate?
formic acid;S-quinolin-8-yl cyclohexanecarbothioate has a molecular weight of 317.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;S-quinolin-8-yl cyclohexanecarbothioate is sourced from PubChem (CID 70789851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).