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

Analyze methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate
CID 67075308
Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Methylthio-(3-oxocyclohexyl)acetic acid, methyl ester
CID 577605
Methyl 2,2-bis(methylsulfanyl)-2-(2-oxocyclohexyl)acetate
CID 21725498
Methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
CID 59403235
Methyl 9-oxo-1,5-dithiaspiro[5.5]undecane-10-carboxylate
CID 90940957
Ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
CID 11130529
Ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate
CID 11822346
9-Butanoyl-7-oxa-1,4-dithiaspiro[4.5]decan-6-one
CID 13148504
Ethyl 1,5-dithiaspiro[5.5]undecane-11-carboxylate
CID 13464209

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).