tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate

C13H19NO3S — CID 169088988

IUPACtert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
SMILESCS(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-11-7-5-6-10(8-11)9-18(4)16/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyBUBJHQAXEXAQCH-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate

tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate (PubChem CID 169088988) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
PubChem CID169088988
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
SMILESCS(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-11-7-5-6-10(8-11)9-18(4)16/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyBUBJHQAXEXAQCH-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
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tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
CID 91307335
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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methyl N-[3-(2,2-dimethylpropyl)phenyl]carbamate
CID 149287034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate (CID 169088988) is tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate is CS(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate?
The InChIKey is BUBJHQAXEXAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-11-7-5-6-10(8-11)9-18(4)16/h5-8H,9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate?
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate is sourced from PubChem (CID 169088988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).