2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile

C7H11NOS — CID 127002714

IUPAC2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile
SMILESCC1(C(O)C#N)CCCS1
InChIInChI=1S/C7H11NOS/c1-7(6(9)5-8)3-2-4-10-7/h6,9H,2-4H2,1H3
InChIKeyUXKIZGJKUMKPNW-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.16
Rot. Bonds1

About 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile

2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile (PubChem CID 127002714) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile
PubChem CID127002714
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile
SMILESCC1(C(O)C#N)CCCS1
InChIInChI=1S/C7H11NOS/c1-7(6(9)5-8)3-2-4-10-7/h6,9H,2-4H2,1H3
InChIKeyUXKIZGJKUMKPNW-UHFFFAOYSA-N
XLogP1.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.16
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 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile?
The IUPAC name of 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile (CID 127002714) is 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile.
What is the SMILES notation for 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile?
The canonical SMILES for 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile is CC1(C(O)C#N)CCCS1.
What is the InChIKey of 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile?
The InChIKey is UXKIZGJKUMKPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-7(6(9)5-8)3-2-4-10-7/h6,9H,2-4H2,1H3.
What are the key properties of 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile?
2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile has a molecular weight of 157.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylthiolan-2-yl)acetonitrile is sourced from PubChem (CID 127002714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).