ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate

C14H27NO3S — CID 106498184

IUPACethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSC(C)CCN)CC1
InChIInChI=1S/C14H27NO3S/c1-3-18-13(16)12-4-7-14(17,8-5-12)10-19-11(2)6-9-15/h11-12,17H,3-10,15H2,1-2H3
InChIKeyWXDDTACIBNROBY-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.94
Rot. Bonds7

About ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate

ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498184) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498184
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSC(C)CCN)CC1
InChIInChI=1S/C14H27NO3S/c1-3-18-13(16)12-4-7-14(17,8-5-12)10-19-11(2)6-9-15/h11-12,17H,3-10,15H2,1-2H3
InChIKeyWXDDTACIBNROBY-UHFFFAOYSA-N
XLogP1.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498182
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946
ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 106498832
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498100
ethyl 3-(aminomethyl)-3-hydroxycyclobutane-1-carboxylate
CID 139016609
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate (CID 106498184) is ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSC(C)CCN)CC1.
What is the InChIKey of ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is WXDDTACIBNROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-3-18-13(16)12-4-7-14(17,8-5-12)10-19-11(2)6-9-15/h11-12,17H,3-10,15H2,1-2H3.
What are the key properties of ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 289.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).