methyl N-(4,4-dimethylpent-2-enoyl)sulfamate

C8H15NO4S — CID 141218245

IUPACmethyl N-(4,4-dimethylpent-2-enoyl)sulfamate
SMILESCOS(=O)(=O)NC(=O)C=CC(C)(C)C
InChIInChI=1S/C8H15NO4S/c1-8(2,3)6-5-7(10)9-14(11,12)13-4/h5-6H,1-4H3,(H,9,10)
InChIKeyAHUDELXVYRBUPK-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.60
Rot. Bonds3

About methyl N-(4,4-dimethylpent-2-enoyl)sulfamate

methyl N-(4,4-dimethylpent-2-enoyl)sulfamate (PubChem CID 141218245) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl N-(4,4-dimethylpent-2-enoyl)sulfamate.

Molecular Properties

Compound Namemethyl N-(4,4-dimethylpent-2-enoyl)sulfamate
PubChem CID141218245
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl N-(4,4-dimethylpent-2-enoyl)sulfamate
SMILESCOS(=O)(=O)NC(=O)C=CC(C)(C)C
InChIInChI=1S/C8H15NO4S/c1-8(2,3)6-5-7(10)9-14(11,12)13-4/h5-6H,1-4H3,(H,9,10)
InChIKeyAHUDELXVYRBUPK-UHFFFAOYSA-N
XLogP0.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethylpent-2-enoylamino) hydrogen sulfate
CID 139671838
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate
CID 162411558
methyl N-[(E)-2,2,6,6-tetramethylhept-4-en-3-yl]sulfamate
CID 53260506
(E)-N-[4-[[(E)-4,4-dimethylpent-2-enoyl]amino]phenyl]-4,4-dimethylpent-2-enamide
CID 155301792
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
[(E)-1-methoxy-4,4-dimethylpent-2-enylidene]tungsten
CID 135076967
(E)-N-[(4-methoxyphenyl)methyl]-4,4-dimethylpent-2-enamide
CID 127126119
dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
CID 15706690
1-[[(E)-4,4-dimethylpent-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 115910186
prop-1-enyl N-prop-2-enoylsulfamate
CID 174424200
prop-2-enoylsulfamoyl propanoate
CID 174441844

Frequently Asked Questions

What is the IUPAC name of methyl N-(4,4-dimethylpent-2-enoyl)sulfamate?
The IUPAC name of methyl N-(4,4-dimethylpent-2-enoyl)sulfamate (CID 141218245) is methyl N-(4,4-dimethylpent-2-enoyl)sulfamate.
What is the SMILES notation for methyl N-(4,4-dimethylpent-2-enoyl)sulfamate?
The canonical SMILES for methyl N-(4,4-dimethylpent-2-enoyl)sulfamate is COS(=O)(=O)NC(=O)C=CC(C)(C)C.
What is the InChIKey of methyl N-(4,4-dimethylpent-2-enoyl)sulfamate?
The InChIKey is AHUDELXVYRBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(2,3)6-5-7(10)9-14(11,12)13-4/h5-6H,1-4H3,(H,9,10).
What are the key properties of methyl N-(4,4-dimethylpent-2-enoyl)sulfamate?
methyl N-(4,4-dimethylpent-2-enoyl)sulfamate has a molecular weight of 221.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4,4-dimethylpent-2-enoyl)sulfamate is sourced from PubChem (CID 141218245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).