N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide

C8H18N2O2S — CID 134201943

IUPACN'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide
SMILESCCC(C)C(C)/N=C(\N)S(C)(=O)=O
InChIInChI=1S/C8H18N2O2S/c1-5-6(2)7(3)10-8(9)13(4,11)12/h6-7H,5H2,1-4H3,(H2,9,10)
InChIKeyXWOJQTKNNKBPAX-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.78
Rot. Bonds3

About N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide

N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide (PubChem CID 134201943) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide.

Molecular Properties

Compound NameN'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide
PubChem CID134201943
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC NameN'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide
SMILESCCC(C)C(C)/N=C(\N)S(C)(=O)=O
InChIInChI=1S/C8H18N2O2S/c1-5-6(2)7(3)10-8(9)13(4,11)12/h6-7H,5H2,1-4H3,(H2,9,10)
InChIKeyXWOJQTKNNKBPAX-UHFFFAOYSA-N
XLogP0.78
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.78
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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Related Compounds

2,4-dimethyl-2-methylsulfonylhexan-3-amine
CID 105017427
4-methyl-2-methylsulfonylhexan-3-amine
CID 105017498
(2R,3R)-2,3-dimethylpentanamide
CID 170847775
3-methylhexan-2-yl 2-methylbutanoate
CID 129131551
3-methylpentan-2-yl methanesulfonate
CID 89448678
2-isocyanato-3-methylpentane
CID 63109842
2,3-dimethylpentanamide;hydroxylamine
CID 88699485
2-methyl-N'-propan-2-ylbutanimidamide
CID 63717629
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
(2S)-2-amino-3-methylpentanamide
CID 10290817
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide?
The IUPAC name of N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide (CID 134201943) is N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide.
What is the SMILES notation for N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide?
The canonical SMILES for N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide is CCC(C)C(C)/N=C(\N)S(C)(=O)=O.
What is the InChIKey of N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide?
The InChIKey is XWOJQTKNNKBPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-5-6(2)7(3)10-8(9)13(4,11)12/h6-7H,5H2,1-4H3,(H2,9,10).
What are the key properties of N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide?
N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide has a molecular weight of 206.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylpentan-2-yl)-1-methylsulfonylmethanimidamide is sourced from PubChem (CID 134201943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).