ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate

C13H24O3S — CID 172760968

IUPACethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-5-16-12(14)10-6-8-11(9-7-10)17(15)13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyLRGDCCDKVBPIHN-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate

ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate (PubChem CID 172760968) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
PubChem CID172760968
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C13H24O3S/c1-5-16-12(14)10-6-8-11(9-7-10)17(15)13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyLRGDCCDKVBPIHN-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
ethyl 4-(tert-butylsulfinylamino)cyclohexane-1-carboxylate
CID 23154158
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628
ethyl 3-(4-fluorophenyl)sulfinylcyclopentane-1-carboxylate
CID 134510858
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate (CID 172760968) is ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(S(=O)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The InChIKey is LRGDCCDKVBPIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-5-16-12(14)10-6-8-11(9-7-10)17(15)13(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate has a molecular weight of 260.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate is sourced from PubChem (CID 172760968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).