ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

C15H23NO4S — CID 106920882

IUPACethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2nc(C)c(C)o2)CC1
InChIInChI=1S/C15H23NO4S/c1-4-19-13(17)12-5-7-15(18,8-6-12)9-21-14-16-10(2)11(3)20-14/h12,18H,4-9H2,1-3H3
InChIKeyJFMSGNVYWYMNOU-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106920882) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106920882
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2nc(C)c(C)o2)CC1
InChIInChI=1S/C15H23NO4S/c1-4-19-13(17)12-5-7-15(18,8-6-12)9-21-14-16-10(2)11(3)20-14/h12,18H,4-9H2,1-3H3
InChIKeyJFMSGNVYWYMNOU-UHFFFAOYSA-N
XLogP2.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498109
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-[(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-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanehydrazide
CID 106926292
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (CID 106920882) is ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSc2nc(C)c(C)o2)CC1.
What is the InChIKey of ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is JFMSGNVYWYMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-19-13(17)12-5-7-15(18,8-6-12)9-21-14-16-10(2)11(3)20-14/h12,18H,4-9H2,1-3H3.
What are the key properties of ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106920882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).