methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate

C13H20O3S2 — CID 74037672

IUPACmethyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C2(C)SCCS2)CCC1C=O
InChIInChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3
InChIKeyHIIZDIUCGSIDBK-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate

methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (PubChem CID 74037672) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
PubChem CID74037672
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C2(C)SCCS2)CCC1C=O
InChIInChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3
InChIKeyHIIZDIUCGSIDBK-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate (CID 74037672) is methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CC(C2(C)SCCS2)CCC1C=O.
What is the InChIKey of methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is HIIZDIUCGSIDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-13(17-5-6-18-13)10-4-3-9(8-14)11(7-10)12(15)16-2/h8-11H,3-7H2,1-2H3.
What are the key properties of methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate?
methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 74037672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).