methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate

C12H22O2S — CID 165354505

IUPACmethyl 1-tert-butylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(SC(C)(C)C)CCCCC1
InChIInChI=1S/C12H22O2S/c1-11(2,3)15-12(10(13)14-4)8-6-5-7-9-12/h5-9H2,1-4H3
InChIKeyFUXYXLIAPZNWDV-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.39
Rot. Bonds2

About methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate

methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate (PubChem CID 165354505) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butylsulfanylcyclohexane-1-carboxylate
PubChem CID165354505
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namemethyl 1-tert-butylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(SC(C)(C)C)CCCCC1
InChIInChI=1S/C12H22O2S/c1-11(2,3)15-12(10(13)14-4)8-6-5-7-9-12/h5-9H2,1-4H3
InChIKeyFUXYXLIAPZNWDV-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate (CID 165354505) is methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate is COC(=O)C1(SC(C)(C)C)CCCCC1.
What is the InChIKey of methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate?
The InChIKey is FUXYXLIAPZNWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-11(2,3)15-12(10(13)14-4)8-6-5-7-9-12/h5-9H2,1-4H3.
What are the key properties of methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate?
methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate has a molecular weight of 230.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 165354505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).