tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate

C15H23NO4S — CID 177153487

IUPACtert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate
SMILESCc1cc(C)c(S(=O)CONC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-10-7-11(2)13(12(3)8-10)21(18)9-19-16-14(17)20-15(4,5)6/h7-8H,9H2,1-6H3,(H,16,17)
InChIKeyNRDVHHAPKDXGNS-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate

tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate (PubChem CID 177153487) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate
PubChem CID177153487
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate
SMILESCc1cc(C)c(S(=O)CONC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-10-7-11(2)13(12(3)8-10)21(18)9-19-16-14(17)20-15(4,5)6/h7-8H,9H2,1-6H3,(H,16,17)
InChIKeyNRDVHHAPKDXGNS-UHFFFAOYSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
tert-butyl N-[2-methyl-2-[(2,4,6-trimethylphenyl)methylamino]propyl]carbamate
CID 107249252
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
tert-butyl N-[4-amino-1-hydroxy-1-(2,4,6-trimethylphenyl)butan-2-yl]carbamate
CID 83928221
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate?
The IUPAC name of tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate (CID 177153487) is tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate?
The canonical SMILES for tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate is Cc1cc(C)c(S(=O)CONC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate?
The InChIKey is NRDVHHAPKDXGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10-7-11(2)13(12(3)8-10)21(18)9-19-16-14(17)20-15(4,5)6/h7-8H,9H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate?
tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate has a molecular weight of 313.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4,6-trimethylphenyl)sulfinylmethoxy]carbamate is sourced from PubChem (CID 177153487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).