tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate

C13H19NO3S — CID 95974235

IUPACtert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
SMILESC[S@](=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-9-10-5-7-11(8-6-10)18(4)16/h5-8H,9H2,1-4H3,(H,14,15)/t18-/m0/s1
InChIKeyXGIHMQIAPYJPEX-SFHVURJKSA-N
MW269.37 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate (PubChem CID 95974235) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
PubChem CID95974235
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
SMILESC[S@](=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-9-10-5-7-11(8-6-10)18(4)16/h5-8H,9H2,1-4H3,(H,14,15)/t18-/m0/s1
InChIKeyXGIHMQIAPYJPEX-SFHVURJKSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-(methylsulfinimidoyl)phenyl]methyl]carbamate
CID 170764459
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate (CID 95974235) is tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate is C[S@](=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate?
The InChIKey is XGIHMQIAPYJPEX-SFHVURJKSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)17-12(15)14-9-10-5-7-11(8-6-10)18(4)16/h5-8H,9H2,1-4H3,(H,14,15)/t18-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 95974235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).