tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate

C19H29NO2S — CID 70909842

IUPACtert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C19H29NO2S/c1-19(2,3)22-18(21)20-13-16-10-7-11-17(12-16)23-14-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13-14H2,1-3H3,(H,20,21)
InChIKeyMMSUJZYIAOQGSL-UHFFFAOYSA-N
MW335.51 g/mol
LogP5.38
Rot. Bonds5

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

tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate (PubChem CID 70909842) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate
PubChem CID70909842
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Nametert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(SCC2CCCCC2)c1
InChIInChI=1S/C19H29NO2S/c1-19(2,3)22-18(21)20-13-16-10-7-11-17(12-16)23-14-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13-14H2,1-3H3,(H,20,21)
InChIKeyMMSUJZYIAOQGSL-UHFFFAOYSA-N
XLogP5.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate (CID 70909842) is tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(SCC2CCCCC2)c1.
What is the InChIKey of tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate?
The InChIKey is MMSUJZYIAOQGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-19(2,3)22-18(21)20-13-16-10-7-11-17(12-16)23-14-15-8-5-4-6-9-15/h7,10-12,15H,4-6,8-9,13-14H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate has a molecular weight of 335.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate is sourced from PubChem (CID 70909842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).