3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile

C8H10N2OS — CID 86037610

IUPAC3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile
SMILESCc1cc(COCCC#N)sn1
InChIInChI=1S/C8H10N2OS/c1-7-5-8(12-10-7)6-11-4-2-3-9/h5H,2,4,6H2,1H3
InChIKeyNYDSGMSMMBVRJD-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.88
Rot. Bonds4

About 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile

3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile (PubChem CID 86037610) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile.

Molecular Properties

Compound Name3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile
PubChem CID86037610
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile
SMILESCc1cc(COCCC#N)sn1
InChIInChI=1S/C8H10N2OS/c1-7-5-8(12-10-7)6-11-4-2-3-9/h5H,2,4,6H2,1H3
InChIKeyNYDSGMSMMBVRJD-UHFFFAOYSA-N
XLogP1.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Methoxymethyl)-3-methyl-1,2-thiazole
CID 58602875
N,N-dimethyl-2-[(5-methyl-1,2-thiazol-3-yl)methoxy]ethanamine
CID 145535459
3-Methyl-5-(propan-2-yloxymethyl)-1,2-thiazole
CID 171731875
3-Methyl-5-[(3-methyl-1,2-thiazol-5-yl)methoxymethyl]-1,2-thiazole
CID 86037500
(5-Methyl-1,2-thiazol-3-yl)methyl acetate
CID 131201632

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile?
The IUPAC name of 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile (CID 86037610) is 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile.
What is the SMILES notation for 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile?
The canonical SMILES for 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile is Cc1cc(COCCC#N)sn1.
What is the InChIKey of 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile?
The InChIKey is NYDSGMSMMBVRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-7-5-8(12-10-7)6-11-4-2-3-9/h5H,2,4,6H2,1H3.
What are the key properties of 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile?
3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile has a molecular weight of 182.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2-thiazol-5-yl)methoxy]propanenitrile is sourced from PubChem (CID 86037610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).