(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine

C13H19NO3S — CID 12031080

IUPAC(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(C)OC[C@H]([C@H](N)CS(=O)c2ccccc2)O1
InChIInChI=1S/C13H19NO3S/c1-13(2)16-8-12(17-13)11(14)9-18(15)10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3/t11-,12-,18?/m1/s1
InChIKeyKYRKPIHSEDUHFA-FRCFAINYSA-N
MW269.37 g/mol
LogP1.27
Rot. Bonds4

About (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine

(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine (PubChem CID 12031080) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
PubChem CID12031080
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(C)OC[C@H]([C@H](N)CS(=O)c2ccccc2)O1
InChIInChI=1S/C13H19NO3S/c1-13(2)16-8-12(17-13)11(14)9-18(15)10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3/t11-,12-,18?/m1/s1
InChIKeyKYRKPIHSEDUHFA-FRCFAINYSA-N
XLogP1.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(1R)-3,3-bis(benzylsulfanyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11143928
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
CID 122388100
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine (CID 12031080) is (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine is CC1(C)OC[C@H]([C@H](N)CS(=O)c2ccccc2)O1.
What is the InChIKey of (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is KYRKPIHSEDUHFA-FRCFAINYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2)16-8-12(17-13)11(14)9-18(15)10-6-4-3-5-7-10/h3-7,11-12H,8-9,14H2,1-2H3/t11-,12-,18?/m1/s1.
What are the key properties of (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine?
(1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzenesulfinyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 12031080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).