(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol

C12H19NO2S — CID 97356477

IUPAC(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)C[S@@](=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-10(2)13-8-11(14)9-16(15)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t11-,16-/m1/s1
InChIKeyZLIQXOGPWGCZES-BDJLRTHQSA-N
MW241.36 g/mol
LogP1.15
Rot. Bonds6

About (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol

(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 97356477) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID97356477
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@@H](O)C[S@@](=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-10(2)13-8-11(14)9-16(15)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t11-,16-/m1/s1
InChIKeyZLIQXOGPWGCZES-BDJLRTHQSA-N
XLogP1.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
(2R)-1-(benzenesulfinyl)propan-2-ol
CID 101158828
(2S)-1-[(S)-phenylsulfinyl]propan-2-ol
CID 11206200
1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 113318020
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(2,2-diphenylethoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 51063228
(1R)-2-(benzenesulfinyl)-1-cyclopentylethanol
CID 167596869
propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate
CID 10666740
1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 113318017
N-[2-(benzenesulfinyl)-1-phenylethyl]propan-1-amine
CID 64659428
1-phenyl-3-(propan-2-ylamino)propane-1,2-diol
CID 71346465

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol (CID 97356477) is (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@@H](O)C[S@@](=O)c1ccccc1.
What is the InChIKey of (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is ZLIQXOGPWGCZES-BDJLRTHQSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10(2)13-8-11(14)9-16(15)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t11-,16-/m1/s1.
What are the key properties of (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol?
(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 97356477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).