2-butylsulfanyl-1,3-thiazole-5-carbonitrile

C8H10N2S2 — CID 19835049

IUPAC2-butylsulfanyl-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1ncc(C#N)s1
InChIInChI=1S/C8H10N2S2/c1-2-3-4-11-8-10-6-7(5-9)12-8/h6H,2-4H2,1H3
InChIKeyNIKISZVWAAMXLU-UHFFFAOYSA-N
MW198.32 g/mol
LogP2.91
Rot. Bonds4

About 2-butylsulfanyl-1,3-thiazole-5-carbonitrile

2-butylsulfanyl-1,3-thiazole-5-carbonitrile (PubChem CID 19835049) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is 2-butylsulfanyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-1,3-thiazole-5-carbonitrile
PubChem CID19835049
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Name2-butylsulfanyl-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1ncc(C#N)s1
InChIInChI=1S/C8H10N2S2/c1-2-3-4-11-8-10-6-7(5-9)12-8/h6H,2-4H2,1H3
InChIKeyNIKISZVWAAMXLU-UHFFFAOYSA-N
XLogP2.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-butylsulfanyl-1,3-thiazole-5-carbonitrile (CID 19835049) is 2-butylsulfanyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-1,3-thiazole-5-carbonitrile is CCCCSc1ncc(C#N)s1.
What is the InChIKey of 2-butylsulfanyl-1,3-thiazole-5-carbonitrile?
The InChIKey is NIKISZVWAAMXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c1-2-3-4-11-8-10-6-7(5-9)12-8/h6H,2-4H2,1H3.
What are the key properties of 2-butylsulfanyl-1,3-thiazole-5-carbonitrile?
2-butylsulfanyl-1,3-thiazole-5-carbonitrile has a molecular weight of 198.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 19835049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).