2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile

C8H10N2O2S — CID 103376568

IUPAC2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile
SMILESN#CC(OCCCO)c1cscn1
InChIInChI=1S/C8H10N2O2S/c9-4-8(12-3-1-2-11)7-5-13-6-10-7/h5-6,8,11H,1-3H2
InChIKeyGKIPQVYGIADUPV-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.11
Rot. Bonds5

About 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile

2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile (PubChem CID 103376568) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile
PubChem CID103376568
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile
SMILESN#CC(OCCCO)c1cscn1
InChIInChI=1S/C8H10N2O2S/c9-4-8(12-3-1-2-11)7-5-13-6-10-7/h5-6,8,11H,1-3H2
InChIKeyGKIPQVYGIADUPV-UHFFFAOYSA-N
XLogP1.11
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 86716235
2-(2-hydroxyethoxy)-2-(1,3-thiazol-2-yl)acetonitrile
CID 103375863
2-[3-(difluoromethyl)phenyl]-2-(3-hydroxypropoxy)acetonitrile
CID 103376500
2-(3-bromophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376654
2-(5-bromo-2-fluorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376466
2-(3-hydroxypropoxy)-2-(1-phenylpyrazol-4-yl)acetonitrile
CID 103376511
2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376524
2-(2-bromo-4-chlorophenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376670
1-(1,3-thiazol-4-yl)oct-7-en-1-ol
CID 107008661
2-fluoro-2-(1,3-thiazol-4-yl)ethanamine
CID 131156691
3-hydroxypropoxymethanediol
CID 54044719
(1S)-2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethanol
CID 131205899

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile (CID 103376568) is 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile is N#CC(OCCCO)c1cscn1.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile?
The InChIKey is GKIPQVYGIADUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c9-4-8(12-3-1-2-11)7-5-13-6-10-7/h5-6,8,11H,1-3H2.
What are the key properties of 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile?
2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile has a molecular weight of 198.25 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(1,3-thiazol-4-yl)acetonitrile is sourced from PubChem (CID 103376568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).