[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate

C12H17NO5S — CID 72705657

IUPAC[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate
SMILESCNS(=O)(=O)OC1OC(C)OC1c1ccccc1C
InChIInChI=1S/C12H17NO5S/c1-8-6-4-5-7-10(8)11-12(17-9(2)16-11)18-19(14,15)13-3/h4-7,9,11-13H,1-3H3
InChIKeyXSVTYWOUHAZWIV-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.24
Rot. Bonds4

About [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate

[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate (PubChem CID 72705657) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate.

Molecular Properties

Compound Name[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate
PubChem CID72705657
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate
SMILESCNS(=O)(=O)OC1OC(C)OC1c1ccccc1C
InChIInChI=1S/C12H17NO5S/c1-8-6-4-5-7-10(8)11-12(17-9(2)16-11)18-19(14,15)13-3/h4-7,9,11-13H,1-3H3
InChIKeyXSVTYWOUHAZWIV-UHFFFAOYSA-N
XLogP1.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-fluorophenyl)-2-methyl-1,3-dioxolan-4-yl] N-methylsulfamate
CID 72704711
2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002697
(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
CID 101084245
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
CID 101249405
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
4,5,11,12-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4180281
N-methyl-3-(2-methylphenyl)cyclobutan-1-amine
CID 43632423
[(2S,4S,5S)-5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 141385272

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate?
The IUPAC name of [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate (CID 72705657) is [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate.
What is the SMILES notation for [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate?
The canonical SMILES for [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate is CNS(=O)(=O)OC1OC(C)OC1c1ccccc1C.
What is the InChIKey of [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate?
The InChIKey is XSVTYWOUHAZWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-6-4-5-7-10(8)11-12(17-9(2)16-11)18-19(14,15)13-3/h4-7,9,11-13H,1-3H3.
What are the key properties of [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate?
[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate has a molecular weight of 287.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate is sourced from PubChem (CID 72705657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).