tert-butyl N-(3-benzylsulfanylpropyl)carbamate

C15H23NO2S — CID 71600352

IUPACtert-butyl N-(3-benzylsulfanylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCSCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)16-10-7-11-19-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,16,17)
InChIKeyUZMSLJJISFFZEL-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.83
Rot. Bonds6

About tert-butyl N-(3-benzylsulfanylpropyl)carbamate

tert-butyl N-(3-benzylsulfanylpropyl)carbamate (PubChem CID 71600352) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is tert-butyl N-(3-benzylsulfanylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-benzylsulfanylpropyl)carbamate
PubChem CID71600352
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-(3-benzylsulfanylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCSCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)16-10-7-11-19-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,16,17)
InChIKeyUZMSLJJISFFZEL-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-benzylsulfanylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-benzylsulfanylpropyl)carbamate (CID 71600352) is tert-butyl N-(3-benzylsulfanylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-benzylsulfanylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-benzylsulfanylpropyl)carbamate is CC(C)(C)OC(=O)NCCCSCc1ccccc1.
What is the InChIKey of tert-butyl N-(3-benzylsulfanylpropyl)carbamate?
The InChIKey is UZMSLJJISFFZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)18-14(17)16-10-7-11-19-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(3-benzylsulfanylpropyl)carbamate?
tert-butyl N-(3-benzylsulfanylpropyl)carbamate has a molecular weight of 281.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-benzylsulfanylpropyl)carbamate is sourced from PubChem (CID 71600352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).