benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate

C13H19NO2S — CID 67311271

IUPACbenzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
SMILESCSCC(C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-11(10-17-3)14(2)13(15)16-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyAIRLOSGYDDZPQF-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.01
Rot. Bonds5

About benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate

benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate (PubChem CID 67311271) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
PubChem CID67311271
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namebenzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
SMILESCSCC(C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-11(10-17-3)14(2)13(15)16-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyAIRLOSGYDDZPQF-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
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6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
CID 59917292
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate?
The IUPAC name of benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate (CID 67311271) is benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate?
The canonical SMILES for benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate is CSCC(C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate?
The InChIKey is AIRLOSGYDDZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-11(10-17-3)14(2)13(15)16-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate?
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate has a molecular weight of 253.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate is sourced from PubChem (CID 67311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).