2-(1,3-oxathiolan-2-yl)acetonitrile

C5H7NOS — CID 178200124

IUPAC2-(1,3-oxathiolan-2-yl)acetonitrile
SMILESN#CCC1OCCS1
InChIInChI=1S/C5H7NOS/c6-2-1-5-7-3-4-8-5/h5H,1,3-4H2
InChIKeyHKPWUBLPXYVQSV-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.99
Rot. Bonds1

About 2-(1,3-oxathiolan-2-yl)acetonitrile

2-(1,3-oxathiolan-2-yl)acetonitrile (PubChem CID 178200124) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-(1,3-oxathiolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-oxathiolan-2-yl)acetonitrile
PubChem CID178200124
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name2-(1,3-oxathiolan-2-yl)acetonitrile
SMILESN#CCC1OCCS1
InChIInChI=1S/C5H7NOS/c6-2-1-5-7-3-4-8-5/h5H,1,3-4H2
InChIKeyHKPWUBLPXYVQSV-UHFFFAOYSA-N
XLogP0.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile
CID 125469455
N,N-diethylethanamine;2-(oxolan-2-yl)acetonitrile
CID 158767519
2-(4-ethylmorpholin-2-yl)acetonitrile
CID 79164435
2-(2-bromocyclopropyl)acetonitrile
CID 141343888
2-(4-propan-2-ylmorpholin-2-yl)acetonitrile
CID 64534117
2-(1,3-dithiolan-4-yl)acetonitrile
CID 173283012
3-[(2S)-oxolan-2-yl]propanenitrile
CID 129367969
2-(oxan-3-yl)acetonitrile
CID 25220429
2-(2-cyclopropyl-1,3-dioxolan-4-yl)acetonitrile
CID 117170053
2-[(3R)-morpholin-3-yl]acetonitrile
CID 68848037
2-(4-propylthian-2-yl)acetonitrile
CID 83980384

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxathiolan-2-yl)acetonitrile?
The IUPAC name of 2-(1,3-oxathiolan-2-yl)acetonitrile (CID 178200124) is 2-(1,3-oxathiolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-oxathiolan-2-yl)acetonitrile?
The canonical SMILES for 2-(1,3-oxathiolan-2-yl)acetonitrile is N#CCC1OCCS1.
What is the InChIKey of 2-(1,3-oxathiolan-2-yl)acetonitrile?
The InChIKey is HKPWUBLPXYVQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c6-2-1-5-7-3-4-8-5/h5H,1,3-4H2.
What are the key properties of 2-(1,3-oxathiolan-2-yl)acetonitrile?
2-(1,3-oxathiolan-2-yl)acetonitrile has a molecular weight of 129.18 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxathiolan-2-yl)acetonitrile is sourced from PubChem (CID 178200124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).