tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate

C21H27NO3S — CID 141090207

IUPACtert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-26-16-17-9-7-12-19(15-17)24-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,22,23)
InChIKeyYHIOOLQUZZDUKK-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.63
Rot. Bonds8

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

tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate (PubChem CID 141090207) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
PubChem CID141090207
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCSCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-26-16-17-9-7-12-19(15-17)24-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,22,23)
InChIKeyYHIOOLQUZZDUKK-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
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

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CID 71600352
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
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tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[6-(benzylamino)hexyl]carbamate
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tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid
CID 174495542
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
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2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate (CID 141090207) is tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCSCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate?
The InChIKey is YHIOOLQUZZDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-21(2,3)25-20(23)22-13-8-14-26-16-17-9-7-12-19(15-17)24-18-10-5-4-6-11-18/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-phenoxyphenyl)methylsulfanyl]propyl]carbamate?
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate has a molecular weight of 373.52 g/mol, XLogP of 5.63, 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-phenoxyphenyl)methylsulfanyl]propyl]carbamate is sourced from PubChem (CID 141090207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).