ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate

C13H24O3S — CID 59253164

IUPACethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC1CCC(OC)CC1
InChIInChI=1S/C13H24O3S/c1-5-16-12(14)13(2,3)17-11-8-6-10(15-4)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyZZWRCQIBBBWXQJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate

ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate (PubChem CID 59253164) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate
PubChem CID59253164
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SC1CCC(OC)CC1
InChIInChI=1S/C13H24O3S/c1-5-16-12(14)13(2,3)17-11-8-6-10(15-4)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyZZWRCQIBBBWXQJ-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.02
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)sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate (CID 59253164) is ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)SC1CCC(OC)CC1.
What is the InChIKey of ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate?
The InChIKey is ZZWRCQIBBBWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-5-16-12(14)13(2,3)17-11-8-6-10(15-4)7-9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate?
ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate has a molecular weight of 260.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxycyclohexyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59253164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).