[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium

C16H25NO3S — CID 175845546

IUPAC[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium
SMILESCC[C@H](Cc1ccc2c(c1)OCO2)N(C)[S+]([O-])C(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-6-13(17(5)21(18)16(2,3)4)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,6,9,11H2,1-5H3/t13-,21?/m1/s1
InChIKeyJXOOMXGMOITJGB-ILRUXTBWSA-N
MW311.45 g/mol
LogP3.13
Rot. Bonds5

About [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium

[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium (PubChem CID 175845546) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium
PubChem CID175845546
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium
SMILESCC[C@H](Cc1ccc2c(c1)OCO2)N(C)[S+]([O-])C(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-6-13(17(5)21(18)16(2,3)4)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,6,9,11H2,1-5H3/t13-,21?/m1/s1
InChIKeyJXOOMXGMOITJGB-ILRUXTBWSA-N
XLogP3.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
CID 622662
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
CID 12867442
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium (CID 175845546) is [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium is CC[C@H](Cc1ccc2c(c1)OCO2)N(C)[S+]([O-])C(C)(C)C.
What is the InChIKey of [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium?
The InChIKey is JXOOMXGMOITJGB-ILRUXTBWSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-13(17(5)21(18)16(2,3)4)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,6,9,11H2,1-5H3/t13-,21?/m1/s1.
What are the key properties of [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium?
[[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium has a molecular weight of 311.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(1,3-benzodioxol-5-yl)butan-2-yl]-methylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175845546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).