methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate

C12H17NO2S — CID 58845774

IUPACmethyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2nccs2)CCCCC1
InChIInChI=1S/C12H17NO2S/c1-15-11(14)12(5-3-2-4-6-12)9-10-13-7-8-16-10/h7-8H,2-6,9H2,1H3
InChIKeyJXQZHHXVDAQDEH-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.81
Rot. Bonds3

About methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate

methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 58845774) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID58845774
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2nccs2)CCCCC1
InChIInChI=1S/C12H17NO2S/c1-15-11(14)12(5-3-2-4-6-12)9-10-13-7-8-16-10/h7-8H,2-6,9H2,1H3
InChIKeyJXQZHHXVDAQDEH-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate (CID 58845774) is methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate is COC(=O)C1(Cc2nccs2)CCCCC1.
What is the InChIKey of methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is JXQZHHXVDAQDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-11(14)12(5-3-2-4-6-12)9-10-13-7-8-16-10/h7-8H,2-6,9H2,1H3.
What are the key properties of methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate?
methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-thiazol-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58845774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).