methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate

C13H24O2S — CID 58519742

IUPACmethyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C(C)(C)SCC1(C(=O)OC)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H24O2S/c1-12(2,3)16-10-13(11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3/i1D3,5D2,6D2,8D2
InChIKeyZITZJKRRCOBWDW-JINNUEGQSA-N
MW253.45 g/mol
LogP3.64
Rot. Bonds3

About methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate

methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate (PubChem CID 58519742) has the molecular formula C13H24O2S and a molecular weight of 253.45 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
PubChem CID58519742
Molecular FormulaC13H24O2S
Molecular Weight253.45 g/mol
Exact Mass253.21
IUPAC Namemethyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])C(C)(C)SCC1(C(=O)OC)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H24O2S/c1-12(2,3)16-10-13(11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3/i1D3,5D2,6D2,8D2
InChIKeyZITZJKRRCOBWDW-JINNUEGQSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate (CID 58519742) is methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate is [2H]C([2H])([2H])C(C)(C)SCC1(C(=O)OC)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
The InChIKey is ZITZJKRRCOBWDW-JINNUEGQSA-N. The full InChI is InChI=1S/C13H24O2S/c1-12(2,3)16-10-13(11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3/i1D3,5D2,6D2,8D2.
What are the key properties of methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate?
methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate has a molecular weight of 253.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4-hexadeuterio-1-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58519742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).