2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate

C11H22N2O4S2 — CID 173461525

IUPAC2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
SMILESCNC(=O)ON=C(CC(C)(C)C)SCCS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S2/c1-11(2,3)8-9(13-17-10(14)12-4)18-6-7-19(5,15)16/h6-8H2,1-5H3,(H,12,14)
InChIKeyBPOLKOAVKIKDDQ-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.87
Rot. Bonds5

About 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate

2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate (PubChem CID 173461525) has the molecular formula C11H22N2O4S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate.

Molecular Properties

Compound Name2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
PubChem CID173461525
Molecular FormulaC11H22N2O4S2
Molecular Weight310.44 g/mol
Exact Mass310.10
IUPAC Name2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
SMILESCNC(=O)ON=C(CC(C)(C)C)SCCS(C)(=O)=O
InChIInChI=1S/C11H22N2O4S2/c1-11(2,3)8-9(13-17-10(14)12-4)18-6-7-19(5,15)16/h6-8H2,1-5H3,(H,12,14)
InChIKeyBPOLKOAVKIKDDQ-UHFFFAOYSA-N
XLogP1.87
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate
CID 173461791
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
ethenyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461502
(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
CID 54023924
[[1-(3-methoxy-3-oxopropyl)sulfanyl-3,3-dimethylbutylidene]amino]carbamic acid
CID 54095220
(1-ethylsulfonylbutan-2-ylideneamino) N-methylcarbamate
CID 54421868
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
octyl N-(methylcarbamoyloxy)ethanimidothioate
CID 71382707

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate?
The IUPAC name of 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate (CID 173461525) is 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate.
What is the SMILES notation for 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate?
The canonical SMILES for 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate is CNC(=O)ON=C(CC(C)(C)C)SCCS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate?
The InChIKey is BPOLKOAVKIKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S2/c1-11(2,3)8-9(13-17-10(14)12-4)18-6-7-19(5,15)16/h6-8H2,1-5H3,(H,12,14).
What are the key properties of 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate?
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate has a molecular weight of 310.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate is sourced from PubChem (CID 173461525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).