tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate

C15H21NO3S — CID 84815539

IUPACtert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate
SMILESCC(C)Sc1ccc(C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3S/c1-10(2)20-13-7-6-11(9-17)8-12(13)16-14(18)19-15(3,4)5/h6-10H,1-5H3,(H,16,18)
InChIKeyXYEMLUSPDRAYQI-UHFFFAOYSA-N
MW295.40 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate

tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate (PubChem CID 84815539) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate
PubChem CID84815539
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate
SMILESCC(C)Sc1ccc(C=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3S/c1-10(2)20-13-7-6-11(9-17)8-12(13)16-14(18)19-15(3,4)5/h6-10H,1-5H3,(H,16,18)
InChIKeyXYEMLUSPDRAYQI-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
CID 172603546
2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
CID 167111852
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(6-formyl-2,3-dihydro-1H-inden-4-yl)carbamate
CID 84806782
tert-butyl N-[3-[2-(4-formylphenyl)ethynyl]phenyl]carbamate
CID 134491788
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-(3-formyl-2-hydroxy-5-propan-2-ylphenyl)carbamate
CID 84811583
tert-butyl N-(4-formylphenyl)sulfonylcarbamate
CID 146669883
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate (CID 84815539) is tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate is CC(C)Sc1ccc(C=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate?
The InChIKey is XYEMLUSPDRAYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)20-13-7-6-11(9-17)8-12(13)16-14(18)19-15(3,4)5/h6-10H,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate?
tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate has a molecular weight of 295.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate is sourced from PubChem (CID 84815539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).