methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate

C14H22O3S — CID 59403235

IUPACmethyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC2CCC(=O)CC2)CC1
InChIInChI=1S/C14H22O3S/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h10,12-13H,2-9H2,1H3
InChIKeyQTLKSABQMGSYLN-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.96
Rot. Bonds3

About methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate

methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate (PubChem CID 59403235) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
PubChem CID59403235
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Namemethyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC2CCC(=O)CC2)CC1
InChIInChI=1S/C14H22O3S/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h10,12-13H,2-9H2,1H3
InChIKeyQTLKSABQMGSYLN-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate (CID 59403235) is methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate is COC(=O)C1CCC(SC2CCC(=O)CC2)CC1.
What is the InChIKey of methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate?
The InChIKey is QTLKSABQMGSYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h10,12-13H,2-9H2,1H3.
What are the key properties of methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate?
methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate has a molecular weight of 270.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 59403235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).