[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate

C18H19NO3S — CID 90691084

IUPAC[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@@H](CSc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C18H19NO3S/c20-18(19-11-14-7-3-1-4-8-14)22-17(16-12-21-16)13-23-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyRWOOQEXQBJGSIC-IRXDYDNUSA-N
MW329.42 g/mol
LogP3.47
Rot. Bonds7

About [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate

[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate (PubChem CID 90691084) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate
PubChem CID90691084
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@@H](CSc1ccccc1)[C@@H]1CO1
InChIInChI=1S/C18H19NO3S/c20-18(19-11-14-7-3-1-4-8-14)22-17(16-12-21-16)13-23-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17-/m0/s1
InChIKeyRWOOQEXQBJGSIC-IRXDYDNUSA-N
XLogP3.47
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1-methylethyl ester
CID 3058244
1-(3-chlorophenyl)sulfanylbutan-2-yl N-benzylcarbamate
CID 11078608
Carbamic acid, N-benzyl-, phenylthiomethyl ester
CID 562288
tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
CID 138973606
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
(2-Allylsulfanyl-benzyl)-carbamic acid tert-butyl ester
CID 57461315
Tert-butyl {2-[(2-methoxyethyl)sulfanyl]benzyl}carbamate
CID 66877845
tert-butyl N-[[3-(cyclohexylmethylsulfanyl)phenyl]methyl]carbamate
CID 70909842
[(3S,4R)-4-(benzylcarbamoyloxy)-1-butoxy-2-(phenylsulfanylmethoxy)pentan-3-yl] acetate
CID 71167501
3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate
CID 91487544
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate
CID 123892700
tert-butyl N-[(3-ethylsulfanylphenyl)methyl]carbamate
CID 141095560

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate?
The IUPAC name of [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate (CID 90691084) is [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate.
What is the SMILES notation for [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate?
The canonical SMILES for [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@@H](CSc1ccccc1)[C@@H]1CO1.
What is the InChIKey of [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate?
The InChIKey is RWOOQEXQBJGSIC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(19-11-14-7-3-1-4-8-14)22-17(16-12-21-16)13-23-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate?
[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate has a molecular weight of 329.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate is sourced from PubChem (CID 90691084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).