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2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile

C10H9N5S — CID 123996011

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile
SMILESN#CC(SCc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C10H9N5S/c11-6-9(10-12-14-15-13-10)16-7-8-4-2-1-3-5-8/h1-5,9H,7H2,(H,12,13,14,15)
InChIKeyHIBYNCMAULBQFY-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.70
Rot. Bonds4

About 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile

2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile (PubChem CID 123996011) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile
PubChem CID123996011
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile
SMILESN#CC(SCc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C10H9N5S/c11-6-9(10-12-14-15-13-10)16-7-8-4-2-1-3-5-8/h1-5,9H,7H2,(H,12,13,14,15)
InChIKeyHIBYNCMAULBQFY-UHFFFAOYSA-N
XLogP1.70
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile?
The IUPAC name of 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile (CID 123996011) is 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile.
What is the SMILES notation for 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile?
The canonical SMILES for 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile is N#CC(SCc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile?
The InChIKey is HIBYNCMAULBQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c11-6-9(10-12-14-15-13-10)16-7-8-4-2-1-3-5-8/h1-5,9H,7H2,(H,12,13,14,15).
What are the key properties of 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile?
2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile has a molecular weight of 231.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-2-(2H-tetrazol-5-yl)acetonitrile is sourced from PubChem (CID 123996011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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