ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

C16H31NO3S — CID 106498169

IUPACethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSCCN(CC)CC)CC1
InChIInChI=1S/C16H31NO3S/c1-4-17(5-2)11-12-21-13-16(19)9-7-14(8-10-16)15(18)20-6-3/h14,19H,4-13H2,1-3H3
InChIKeyMKRKPOUXIZVAAG-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.55
Rot. Bonds9

About ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498169) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498169
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nameethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSCCN(CC)CC)CC1
InChIInChI=1S/C16H31NO3S/c1-4-17(5-2)11-12-21-13-16(19)9-7-14(8-10-16)15(18)20-6-3/h14,19H,4-13H2,1-3H3
InChIKeyMKRKPOUXIZVAAG-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498182
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946
ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106498184
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106920882
ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498688
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (CID 106498169) is ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSCCN(CC)CC)CC1.
What is the InChIKey of ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is MKRKPOUXIZVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-4-17(5-2)11-12-21-13-16(19)9-7-14(8-10-16)15(18)20-6-3/h14,19H,4-13H2,1-3H3.
What are the key properties of ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 317.50 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).