3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol

C16H27NO2S — CID 134886733

IUPAC3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
SMILESCCCCCC(C)(O)C(C)S(=O)(=NC)c1ccccc1
InChIInChI=1S/C16H27NO2S/c1-5-6-10-13-16(3,18)14(2)20(19,17-4)15-11-8-7-9-12-15/h7-9,11-12,14,18H,5-6,10,13H2,1-4H3
InChIKeyFGCPHRHJWYUASM-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.86
Rot. Bonds7

About 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol

3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol (PubChem CID 134886733) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol.

Molecular Properties

Compound Name3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
PubChem CID134886733
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
SMILESCCCCCC(C)(O)C(C)S(=O)(=NC)c1ccccc1
InChIInChI=1S/C16H27NO2S/c1-5-6-10-13-16(3,18)14(2)20(19,17-4)15-11-8-7-9-12-15/h7-9,11-12,14,18H,5-6,10,13H2,1-4H3
InChIKeyFGCPHRHJWYUASM-UHFFFAOYSA-N
XLogP3.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol?
The IUPAC name of 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol (CID 134886733) is 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol.
What is the SMILES notation for 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol?
The canonical SMILES for 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol is CCCCCC(C)(O)C(C)S(=O)(=NC)c1ccccc1.
What is the InChIKey of 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol?
The InChIKey is FGCPHRHJWYUASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-6-10-13-16(3,18)14(2)20(19,17-4)15-11-8-7-9-12-15/h7-9,11-12,14,18H,5-6,10,13H2,1-4H3.
What are the key properties of 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol?
3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol has a molecular weight of 297.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol is sourced from PubChem (CID 134886733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).