tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate

C15H28O3S — CID 175169116

IUPACtert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H28O3S/c1-14(2,3)18-13(16)11-7-9-12(10-8-11)19(17)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyCWWIDFXMLCVIDR-UHFFFAOYSA-N
MW288.45 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate

tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate (PubChem CID 175169116) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
PubChem CID175169116
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Nametert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(S(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H28O3S/c1-14(2,3)18-13(16)11-7-9-12(10-8-11)19(17)15(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyCWWIDFXMLCVIDR-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate (CID 175169116) is tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(S(=O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
The InChIKey is CWWIDFXMLCVIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-14(2,3)18-13(16)11-7-9-12(10-8-11)19(17)15(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate?
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate has a molecular weight of 288.45 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate is sourced from PubChem (CID 175169116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).