(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate

C15H26O2S — CID 135226769

IUPAC(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)CCCCC1SC
InChIInChI=1S/C15H26O2S/c1-11(2)13(16)17-15(14(3,4)5)10-8-7-9-12(15)18-6/h12H,1,7-10H2,2-6H3
InChIKeyUTXWWGCSAZNNDM-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.20
Rot. Bonds3

About (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate

(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 135226769) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate
PubChem CID135226769
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)CCCCC1SC
InChIInChI=1S/C15H26O2S/c1-11(2)13(16)17-15(14(3,4)5)10-8-7-9-12(15)18-6/h12H,1,7-10H2,2-6H3
InChIKeyUTXWWGCSAZNNDM-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
CID 164546417
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
CID 164546575
(1-cyclopropyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533362
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
(4-cyclopropylspiro[4.5]decan-4-yl) 2-methylprop-2-enoate
CID 122533410
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate (CID 135226769) is (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)(C)C)CCCCC1SC.
What is the InChIKey of (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is UTXWWGCSAZNNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-11(2)13(16)17-15(14(3,4)5)10-8-7-9-12(15)18-6/h12H,1,7-10H2,2-6H3.
What are the key properties of (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate?
(1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 270.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-2-methylsulfanylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 135226769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).