2-methylsulfonyl-N'-propan-2-ylethanimidamide

C6H14N2O2S — CID 54071443

IUPAC2-methylsulfonyl-N'-propan-2-ylethanimidamide
SMILESCC(C)/N=C(\N)CS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S/c1-5(2)8-6(7)4-11(3,9)10/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyMGSVLVPOMVTQEJ-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.20
Rot. Bonds3

About 2-methylsulfonyl-N'-propan-2-ylethanimidamide

2-methylsulfonyl-N'-propan-2-ylethanimidamide (PubChem CID 54071443) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-methylsulfonyl-N'-propan-2-ylethanimidamide.

Molecular Properties

Compound Name2-methylsulfonyl-N'-propan-2-ylethanimidamide
PubChem CID54071443
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name2-methylsulfonyl-N'-propan-2-ylethanimidamide
SMILESCC(C)/N=C(\N)CS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S/c1-5(2)8-6(7)4-11(3,9)10/h5H,4H2,1-3H3,(H2,7,8)
InChIKeyMGSVLVPOMVTQEJ-UHFFFAOYSA-N
XLogP-0.20
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N'-propan-2-ylethanimidamide?
The IUPAC name of 2-methylsulfonyl-N'-propan-2-ylethanimidamide (CID 54071443) is 2-methylsulfonyl-N'-propan-2-ylethanimidamide.
What is the SMILES notation for 2-methylsulfonyl-N'-propan-2-ylethanimidamide?
The canonical SMILES for 2-methylsulfonyl-N'-propan-2-ylethanimidamide is CC(C)/N=C(\N)CS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N'-propan-2-ylethanimidamide?
The InChIKey is MGSVLVPOMVTQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-5(2)8-6(7)4-11(3,9)10/h5H,4H2,1-3H3,(H2,7,8).
What are the key properties of 2-methylsulfonyl-N'-propan-2-ylethanimidamide?
2-methylsulfonyl-N'-propan-2-ylethanimidamide has a molecular weight of 178.26 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 54071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).