tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate

C19H29NO3S — CID 102450282

IUPACtert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
SMILESCC(C)(C)/C=C/S(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)12-13-24(22)14-16(15-10-8-7-9-11-15)20-17(21)23-19(4,5)6/h7-13,16H,14H2,1-6H3,(H,20,21)/b13-12+
InChIKeyGOQYNDFWVMLKGA-OUKQBFOZSA-N
MW351.51 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate

tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate (PubChem CID 102450282) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
PubChem CID102450282
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nametert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
SMILESCC(C)(C)/C=C/S(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)12-13-24(22)14-16(15-10-8-7-9-11-15)20-17(21)23-19(4,5)6/h7-13,16H,14H2,1-6H3,(H,20,21)/b13-12+
InChIKeyGOQYNDFWVMLKGA-OUKQBFOZSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(Z)-3,3-dimethylbut-1-enyl]sulfinyl-3-phenylpropan-2-yl]carbamate
CID 177450244
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate (CID 102450282) is tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate is CC(C)(C)/C=C/S(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate?
The InChIKey is GOQYNDFWVMLKGA-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18(2,3)12-13-24(22)14-16(15-10-8-7-9-11-15)20-17(21)23-19(4,5)6/h7-13,16H,14H2,1-6H3,(H,20,21)/b13-12+.
What are the key properties of tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate?
tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate has a molecular weight of 351.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate is sourced from PubChem (CID 102450282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).