2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole

C9H15NO2S2 — CID 70904959

IUPAC2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole
SMILESCCCCc1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C9H15NO2S2/c1-3-4-5-9-10-6-8(13-9)7-14(2,11)12/h6H,3-5,7H2,1-2H3
InChIKeyLAEYNTSCHQZAMV-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.03
Rot. Bonds5

About 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole

2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole (PubChem CID 70904959) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole
PubChem CID70904959
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole
SMILESCCCCc1ncc(CS(C)(=O)=O)s1
InChIInChI=1S/C9H15NO2S2/c1-3-4-5-9-10-6-8(13-9)7-14(2,11)12/h6H,3-5,7H2,1-2H3
InChIKeyLAEYNTSCHQZAMV-UHFFFAOYSA-N
XLogP2.03
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole (CID 70904959) is 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole is CCCCc1ncc(CS(C)(=O)=O)s1.
What is the InChIKey of 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole?
The InChIKey is LAEYNTSCHQZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-3-4-5-9-10-6-8(13-9)7-14(2,11)12/h6H,3-5,7H2,1-2H3.
What are the key properties of 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole?
2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole has a molecular weight of 233.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(methylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 70904959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).