(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile

C11H9IN2OS — CID 23537236

IUPAC(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile
SMILESN#CCC[C@H](O)c1nc2ccc(I)cc2s1
InChIInChI=1S/C11H9IN2OS/c12-7-3-4-8-10(6-7)16-11(14-8)9(15)2-1-5-13/h3-4,6,9,15H,1-2H2/t9-/m0/s1
InChIKeyXYIVIZBQXDDSGL-VIFPVBQESA-N
MW344.18 g/mol
LogP3.24
Rot. Bonds3

About (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile

(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile (PubChem CID 23537236) has the molecular formula C11H9IN2OS and a molecular weight of 344.18 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile
PubChem CID23537236
Molecular FormulaC11H9IN2OS
Molecular Weight344.18 g/mol
Exact Mass343.95
IUPAC Name(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile
SMILESN#CCC[C@H](O)c1nc2ccc(I)cc2s1
InChIInChI=1S/C11H9IN2OS/c12-7-3-4-8-10(6-7)16-11(14-8)9(15)2-1-5-13/h3-4,6,9,15H,1-2H2/t9-/m0/s1
InChIKeyXYIVIZBQXDDSGL-VIFPVBQESA-N
XLogP3.24
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptan-4-yl-6-iodo-1,3-benzothiazole
CID 134313010
(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol
CID 58665946
2-[2-(dicyanomethyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]propanedinitrile
CID 146416558
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol
CID 40579547
3-[(6-bromo-1,3-benzothiazol-2-yl)-(2-cyanoethyl)amino]propanenitrile
CID 3732790
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
CID 82075433
3-(3-iodophenoxy)propanenitrile
CID 43087164
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
CID 171870458

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile?
The IUPAC name of (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile (CID 23537236) is (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile.
What is the SMILES notation for (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile?
The canonical SMILES for (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile is N#CCC[C@H](O)c1nc2ccc(I)cc2s1.
What is the InChIKey of (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile?
The InChIKey is XYIVIZBQXDDSGL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9IN2OS/c12-7-3-4-8-10(6-7)16-11(14-8)9(15)2-1-5-13/h3-4,6,9,15H,1-2H2/t9-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile?
(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile has a molecular weight of 344.18 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile is sourced from PubChem (CID 23537236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).