1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane

C12H21NO3S — CID 58519800

IUPAC1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane
SMILES[2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(N=C=O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C12H21NO3S/c1-11(2,3)17(15,16)9-12(13-10-14)7-5-4-6-8-12/h4-9H2,1-3H3/i1D3,4D2,5D2,7D2
InChIKeyGWUFWSKCLJKBMQ-DMZVGXKVSA-N
MW268.43 g/mol
LogP2.24
Rot. Bonds3

About 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane

1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane (PubChem CID 58519800) has the molecular formula C12H21NO3S and a molecular weight of 268.43 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane
PubChem CID58519800
Molecular FormulaC12H21NO3S
Molecular Weight268.43 g/mol
Exact Mass268.18
IUPAC Name1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane
SMILES[2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(N=C=O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C12H21NO3S/c1-11(2,3)17(15,16)9-12(13-10-14)7-5-4-6-8-12/h4-9H2,1-3H3/i1D3,4D2,5D2,7D2
InChIKeyGWUFWSKCLJKBMQ-DMZVGXKVSA-N
XLogP2.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane?
The IUPAC name of 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane (CID 58519800) is 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane?
The canonical SMILES for 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane is [2H]C([2H])([2H])C(C)(C)S(=O)(=O)CC1(N=C=O)CCC([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane?
The InChIKey is GWUFWSKCLJKBMQ-DMZVGXKVSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(2,3)17(15,16)9-12(13-10-14)7-5-4-6-8-12/h4-9H2,1-3H3/i1D3,4D2,5D2,7D2.
What are the key properties of 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane?
1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane has a molecular weight of 268.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexadeuterio-4-isocyanato-4-[(1,1,1-trideuterio-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane is sourced from PubChem (CID 58519800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).