methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate

C12H18O3S2 — CID 135043347

IUPACmethyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
SMILESCOC(=O)C1(C2CCCC(=O)C2)SCCCS1
InChIInChI=1S/C12H18O3S2/c1-15-11(14)12(16-6-3-7-17-12)9-4-2-5-10(13)8-9/h9H,2-8H2,1H3
InChIKeyKBGJOEKPOCUXCX-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate

methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate (PubChem CID 135043347) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
PubChem CID135043347
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Namemethyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
SMILESCOC(=O)C1(C2CCCC(=O)C2)SCCCS1
InChIInChI=1S/C12H18O3S2/c1-15-11(14)12(16-6-3-7-17-12)9-4-2-5-10(13)8-9/h9H,2-8H2,1H3
InChIKeyKBGJOEKPOCUXCX-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate (CID 135043347) is methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate is COC(=O)C1(C2CCCC(=O)C2)SCCCS1.
What is the InChIKey of methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate?
The InChIKey is KBGJOEKPOCUXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-15-11(14)12(16-6-3-7-17-12)9-4-2-5-10(13)8-9/h9H,2-8H2,1H3.
What are the key properties of methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate?
methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate has a molecular weight of 274.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 135043347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).