tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate

C21H27NO3S — CID 175833419

IUPACtert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-24-18-11-7-12-19(15-18)26-16-17-9-5-4-6-10-17/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,22,23)
InChIKeyMFQSZICVMCTEFT-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate

tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate (PubChem CID 175833419) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
PubChem CID175833419
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(SCc2ccccc2)c1
InChIInChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-24-18-11-7-12-19(15-18)26-16-17-9-5-4-6-10-17/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,22,23)
InChIKeyMFQSZICVMCTEFT-UHFFFAOYSA-N
XLogP5.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(3-benzylsulfanylphenoxy)ethyl]-N-(2-fluoroethyl)carbamate
CID 171804921
tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
CID 175169261
S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
CID 122440582
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate (CID 175833419) is tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(SCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate?
The InChIKey is MFQSZICVMCTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-24-18-11-7-12-19(15-18)26-16-17-9-5-4-6-10-17/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate?
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate has a molecular weight of 373.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate is sourced from PubChem (CID 175833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).