2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile

C9H12N2OS2 — CID 19835048

IUPAC2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1nc(OC)c(C#N)s1
InChIInChI=1S/C9H12N2OS2/c1-3-4-5-13-9-11-8(12-2)7(6-10)14-9/h3-5H2,1-2H3
InChIKeyVXQRUCQXQVYUOJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.92
Rot. Bonds5

About 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile

2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile (PubChem CID 19835048) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile
PubChem CID19835048
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCCCCSc1nc(OC)c(C#N)s1
InChIInChI=1S/C9H12N2OS2/c1-3-4-5-13-9-11-8(12-2)7(6-10)14-9/h3-5H2,1-2H3
InChIKeyVXQRUCQXQVYUOJ-UHFFFAOYSA-N
XLogP2.92
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile (CID 19835048) is 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile is CCCCSc1nc(OC)c(C#N)s1.
What is the InChIKey of 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The InChIKey is VXQRUCQXQVYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-3-4-5-13-9-11-8(12-2)7(6-10)14-9/h3-5H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile?
2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile has a molecular weight of 228.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-methoxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 19835048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).