5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile

C11H8N2OS2 — CID 15278787

IUPAC5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)s[nH]c1=O
InChIInChI=1S/C11H8N2OS2/c12-6-9-10(14)13-16-11(9)15-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,13,14)
InChIKeyHPMCMROROWXCSC-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.60
Rot. Bonds3

About 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile

5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 15278787) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID15278787
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)s[nH]c1=O
InChIInChI=1S/C11H8N2OS2/c12-6-9-10(14)13-16-11(9)15-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,13,14)
InChIKeyHPMCMROROWXCSC-UHFFFAOYSA-N
XLogP2.60
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile (CID 15278787) is 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(SCc2ccccc2)s[nH]c1=O.
What is the InChIKey of 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is HPMCMROROWXCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c12-6-9-10(14)13-16-11(9)15-7-8-4-2-1-3-5-8/h1-5H,7H2,(H,13,14).
What are the key properties of 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile?
5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 15278787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).