tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate

C15H22ClNO3S — CID 14476748

IUPACtert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS(=O)CCl
InChIInChI=1S/C15H22ClNO3S/c1-15(2,3)20-14(18)17-13(10-21(19)11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)/t13-,21?/m0/s1
InChIKeyDYTWUWBQYXNCQT-JRTLGTJJSA-N
MW331.87 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate (PubChem CID 14476748) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate
PubChem CID14476748
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Nametert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS(=O)CCl
InChIInChI=1S/C15H22ClNO3S/c1-15(2,3)20-14(18)17-13(10-21(19)11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)/t13-,21?/m0/s1
InChIKeyDYTWUWBQYXNCQT-JRTLGTJJSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
CID 18988649
tert-butyl N-[1-(chlorosulfonyl)-4-phenylbutan-2-yl]carbamate
CID 87987174
tert-butyl N-[(2S)-1-[2-(chloromethylsulfinyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44436806
tert-butyl N-(2-benzylsulfanylcarbonylsulfanylethyl)carbamate
CID 162645144
(S,E)-N-Boc-1-phenyl-4-(phenylsulfonyl)but-3-en-2-amine
CID 10862018
tert-butyl (S)-2-phenyl-1-thiocarbamoylethylcarbamate
CID 10902004
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamate
CID 11741779
tert-Butyl [(2R)-1-phenylpropan-2-yl]carbamate
CID 14941774
1,1-Dimethylethyl N-((1S)-1-methyl-2-phenylethyl)carbamate
CID 15533683
N-Boc (R)-Amphetamine
CID 19706139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate (CID 14476748) is tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS(=O)CCl.
What is the InChIKey of tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate?
The InChIKey is DYTWUWBQYXNCQT-JRTLGTJJSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-15(2,3)20-14(18)17-13(10-21(19)11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)/t13-,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate has a molecular weight of 331.87 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(chloromethylsulfinyl)-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14476748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).