methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate

C13H22O3S2 — CID 13184709

IUPACmethyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate
SMILESCCSC(SCC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C13H22O3S2/c1-4-17-13(18-5-2,12(15)16-3)10-7-6-8-11(14)9-10/h10H,4-9H2,1-3H3
InChIKeyIRFBHNXPOSQREY-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.12
Rot. Bonds6

About methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate

methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate (PubChem CID 13184709) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate
PubChem CID13184709
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Namemethyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate
SMILESCCSC(SCC)(C(=O)OC)C1CCCC(=O)C1
InChIInChI=1S/C13H22O3S2/c1-4-17-13(18-5-2,12(15)16-3)10-7-6-8-11(14)9-10/h10H,4-9H2,1-3H3
InChIKeyIRFBHNXPOSQREY-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate?
The IUPAC name of methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate (CID 13184709) is methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate is CCSC(SCC)(C(=O)OC)C1CCCC(=O)C1.
What is the InChIKey of methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate?
The InChIKey is IRFBHNXPOSQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-4-17-13(18-5-2,12(15)16-3)10-7-6-8-11(14)9-10/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate?
methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate has a molecular weight of 290.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(ethylsulfanyl)-2-(3-oxocyclohexyl)acetate is sourced from PubChem (CID 13184709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).