methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate

C15H21NO2S — CID 15305076

IUPACmethyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)Sc1ccccn1
InChIInChI=1S/C15H21NO2S/c1-18-15(17)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-16-14/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
InChIKeyCKNIILMOJSPIET-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.69
Rot. Bonds5

About methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate

methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate (PubChem CID 15305076) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
PubChem CID15305076
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Namemethyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)Sc1ccccn1
InChIInChI=1S/C15H21NO2S/c1-18-15(17)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-16-14/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
InChIKeyCKNIILMOJSPIET-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclohexyl-2-pyridin-2-ylsulfanylacetate
CID 15933310
methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
CID 10968285
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
CID 67483982
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
N-[3-cyclohexyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 134996985
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-pyridin-2-ylpropanoate
CID 162479074
2-(cyclohexylmethylamino)-N-methyl-N-pyridin-2-ylacetamide
CID 101057675

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate?
The IUPAC name of methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate (CID 15305076) is methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate is COC(=O)C(CC1CCCCC1)Sc1ccccn1.
What is the InChIKey of methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate?
The InChIKey is CKNIILMOJSPIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-18-15(17)13(11-12-7-3-2-4-8-12)19-14-9-5-6-10-16-14/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3.
What are the key properties of methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate?
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate has a molecular weight of 279.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate is sourced from PubChem (CID 15305076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).