1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol

C13H20N2OS — CID 71503886

IUPAC1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
SMILESN[C@H](CCN1CC(O)C1)CSc1ccccc1
InChIInChI=1S/C13H20N2OS/c14-11(6-7-15-8-12(16)9-15)10-17-13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,14H2/t11-/m1/s1
InChIKeyAKTDAZUXOPPHRU-LLVKDONJSA-N
MW252.38 g/mol
LogP1.17
Rot. Bonds6

About 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol

1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol (PubChem CID 71503886) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
PubChem CID71503886
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
SMILESN[C@H](CCN1CC(O)C1)CSc1ccccc1
InChIInChI=1S/C13H20N2OS/c14-11(6-7-15-8-12(16)9-15)10-17-13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,14H2/t11-/m1/s1
InChIKeyAKTDAZUXOPPHRU-LLVKDONJSA-N
XLogP1.17
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-amine
CID 71503885
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 67251233
1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 67069523
4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 130244453
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
CID 175839759
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
CID 155229480
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
CID 91272391
1-phenylsulfanylbutan-2-amine
CID 24973194

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol?
The IUPAC name of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol (CID 71503886) is 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol.
What is the SMILES notation for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol?
The canonical SMILES for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol is N[C@H](CCN1CC(O)C1)CSc1ccccc1.
What is the InChIKey of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol?
The InChIKey is AKTDAZUXOPPHRU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2OS/c14-11(6-7-15-8-12(16)9-15)10-17-13-4-2-1-3-5-13/h1-5,11-12,16H,6-10,14H2/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol?
1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol has a molecular weight of 252.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol is sourced from PubChem (CID 71503886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).