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

C13H24O4S — CID 71231703

IUPACethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)C1CCC(OC)CC1
InChIInChI=1S/C13H24O4S/c1-5-17-12(14)13(2,3)18(15)11-8-6-10(16-4)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyYOUMDNVBZKYRKS-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.03
Rot. Bonds5

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

ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate (PubChem CID 71231703) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate
PubChem CID71231703
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nameethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)C1CCC(OC)CC1
InChIInChI=1S/C13H24O4S/c1-5-17-12(14)13(2,3)18(15)11-8-6-10(16-4)7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyYOUMDNVBZKYRKS-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.03
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)sulfinyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate (CID 71231703) is ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)C1CCC(OC)CC1.
What is the InChIKey of ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate?
The InChIKey is YOUMDNVBZKYRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-17-12(14)13(2,3)18(15)11-8-6-10(16-4)7-9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate?
ethyl 2-(4-methoxycyclohexyl)sulfinyl-2-methylpropanoate has a molecular weight of 276.40 g/mol, XLogP of 2.03, 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)sulfinyl-2-methylpropanoate is sourced from PubChem (CID 71231703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).