2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile

C9H10N2OS — CID 13173146

IUPAC2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCC1Cc2ncsc2C(O)C1
InChIInChI=1S/C9H10N2OS/c10-2-1-6-3-7-9(8(12)4-6)13-5-11-7/h5-6,8,12H,1,3-4H2
InChIKeyWXBSGWZBADCAAQ-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.65
Rot. Bonds1

About 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile

2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile (PubChem CID 13173146) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile
PubChem CID13173146
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCC1Cc2ncsc2C(O)C1
InChIInChI=1S/C9H10N2OS/c10-2-1-6-3-7-9(8(12)4-6)13-5-11-7/h5-6,8,12H,1,3-4H2
InChIKeyWXBSGWZBADCAAQ-UHFFFAOYSA-N
XLogP1.65
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile?
The IUPAC name of 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile (CID 13173146) is 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile?
The canonical SMILES for 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile is N#CCC1Cc2ncsc2C(O)C1.
What is the InChIKey of 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile?
The InChIKey is WXBSGWZBADCAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-2-1-6-3-7-9(8(12)4-6)13-5-11-7/h5-6,8,12H,1,3-4H2.
What are the key properties of 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile?
2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile has a molecular weight of 194.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile is sourced from PubChem (CID 13173146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).