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

C9H12N2O3S2 — CID 19835139

IUPAC2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCCCCS(=O)(=O)c1nc(OC)c(C#N)s1
InChIInChI=1S/C9H12N2O3S2/c1-3-4-5-16(12,13)9-11-8(14-2)7(6-10)15-9/h3-5H2,1-2H3
InChIKeyZOLMFHFLRVDWNL-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.60
Rot. Bonds5

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

2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile (PubChem CID 19835139) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile
PubChem CID19835139
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile
SMILESCCCCS(=O)(=O)c1nc(OC)c(C#N)s1
InChIInChI=1S/C9H12N2O3S2/c1-3-4-5-16(12,13)9-11-8(14-2)7(6-10)15-9/h3-5H2,1-2H3
InChIKeyZOLMFHFLRVDWNL-UHFFFAOYSA-N
XLogP1.60
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile (CID 19835139) is 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile is CCCCS(=O)(=O)c1nc(OC)c(C#N)s1.
What is the InChIKey of 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile?
The InChIKey is ZOLMFHFLRVDWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-3-4-5-16(12,13)9-11-8(14-2)7(6-10)15-9/h3-5H2,1-2H3.
What are the key properties of 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile?
2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-4-methoxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 19835139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).