(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile

C6H5NOS — CID 11105436

IUPAC(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile
SMILESN#C[C@@H](O)c1ccsc1
InChIInChI=1S/C6H5NOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4,6,8H/t6-/m1/s1
InChIKeyVQBQLZSERGUMHI-ZCFIWIBFSA-N
MW139.18 g/mol
LogP1.31
Rot. Bonds1

About (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile

(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile (PubChem CID 11105436) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile
PubChem CID11105436
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile
SMILESN#C[C@@H](O)c1ccsc1
InChIInChI=1S/C6H5NOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4,6,8H/t6-/m1/s1
InChIKeyVQBQLZSERGUMHI-ZCFIWIBFSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile?
The IUPAC name of (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile (CID 11105436) is (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile?
The canonical SMILES for (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile is N#C[C@@H](O)c1ccsc1.
What is the InChIKey of (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile?
The InChIKey is VQBQLZSERGUMHI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H5NOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4,6,8H/t6-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile?
(2S)-2-hydroxy-2-thiophen-3-ylacetonitrile has a molecular weight of 139.18 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-thiophen-3-ylacetonitrile is sourced from PubChem (CID 11105436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).