ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate

C14H26O3S — CID 143964651

IUPACethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCC1CCC(OC)CC1
InChIInChI=1S/C14H26O3S/c1-5-17-13(15)14(2,3)18-10-11-6-8-12(16-4)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyOWDKKVGESVXFKA-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate

ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 143964651) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate
PubChem CID143964651
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Nameethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCC1CCC(OC)CC1
InChIInChI=1S/C14H26O3S/c1-5-17-13(15)14(2,3)18-10-11-6-8-12(16-4)9-7-11/h11-12H,5-10H2,1-4H3
InChIKeyOWDKKVGESVXFKA-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate (CID 143964651) is ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)SCC1CCC(OC)CC1.
What is the InChIKey of ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is OWDKKVGESVXFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-5-17-13(15)14(2,3)18-10-11-6-8-12(16-4)9-7-11/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate?
ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 274.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 143964651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).