ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

C15H22N2O3S — CID 106498109

IUPACethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccc(N)nc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-5-7-15(19,8-6-11)10-21-12-3-4-13(16)17-9-12/h3-4,9,11,19H,2,5-8,10H2,1H3,(H2,16,17)
InChIKeyFPKJBAPJYWHIAH-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.24
Rot. Bonds5

About ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498109) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498109
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccc(N)nc2)CC1
InChIInChI=1S/C15H22N2O3S/c1-2-20-14(18)11-5-7-15(19,8-6-11)10-21-12-3-4-13(16)17-9-12/h3-4,9,11,19H,2,5-8,10H2,1H3,(H2,16,17)
InChIKeyFPKJBAPJYWHIAH-UHFFFAOYSA-N
XLogP2.24
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
ethyl 4-[(3-amino-2-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498112
ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498100
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106920882
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106498184
ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
ethyl 4-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498182
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (CID 106498109) is ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSc2ccc(N)nc2)CC1.
What is the InChIKey of ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is FPKJBAPJYWHIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-20-14(18)11-5-7-15(19,8-6-11)10-21-12-3-4-13(16)17-9-12/h3-4,9,11,19H,2,5-8,10H2,1H3,(H2,16,17).
What are the key properties of ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).