tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate

C16H22N2O2S — CID 102141562

IUPACtert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-14(9-10-21-4)13-7-5-12(11-17)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyRYLKZWQGNANQPR-AWEZNQCLSA-N
MW306.43 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate

tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate (PubChem CID 102141562) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate
PubChem CID102141562
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-14(9-10-21-4)13-7-5-12(11-17)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyRYLKZWQGNANQPR-AWEZNQCLSA-N
XLogP3.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate (CID 102141562) is tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate?
The InChIKey is RYLKZWQGNANQPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-14(9-10-21-4)13-7-5-12(11-17)6-8-13/h5-8,14H,9-10H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate has a molecular weight of 306.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 102141562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).