3-(methylsulfonylmethyl)-2H-1,3-thiazole

C5H9NO2S2 — CID 91296428

IUPAC3-(methylsulfonylmethyl)-2H-1,3-thiazole
SMILESCS(=O)(=O)CN1C=CSC1
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)5-6-2-3-9-4-6/h2-3H,4-5H2,1H3
InChIKeyBSQAYYOATMFJFZ-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.47
Rot. Bonds2

About 3-(methylsulfonylmethyl)-2H-1,3-thiazole

3-(methylsulfonylmethyl)-2H-1,3-thiazole (PubChem CID 91296428) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-2H-1,3-thiazole
PubChem CID91296428
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name3-(methylsulfonylmethyl)-2H-1,3-thiazole
SMILESCS(=O)(=O)CN1C=CSC1
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)5-6-2-3-9-4-6/h2-3H,4-5H2,1H3
InChIKeyBSQAYYOATMFJFZ-UHFFFAOYSA-N
XLogP0.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-3-methyl-2-(methylsulfonylmethylidene)-1,3-thiazolidine
CID 44249016
(E)-N,N-dimethyl-2-methylsulfonylethenamine
CID 12950462
3-methyl-2H-1,3-thiazole 1-oxide
CID 67443768
2-methyl-3-methylsulfonyl-2H-1,3-thiazole
CID 67482221
3-Methyl-2-methylidene-1,3-thiazole 1-oxide
CID 67978390
3-Methyl-2-methylidene-1,3-thiazole 1,1-dioxide
CID 67978394
3-ethyl-2H-1,3-thiazole 1-oxide
CID 69753394
3-methylsulfonyl-2H-1,3-thiazole-2-thiol
CID 87416744
3-ethyl-2H-1,3-thiazole-2-sulfonic acid
CID 88472228
2,3-dimethyl-2H-1,3-thiazole 1,1-dioxide
CID 123612562
3-methylsulfonyl-2H-1,3-thiazole
CID 137442387
Ethane;3-methyl-2-methylidene-1,3-thiazole 1-oxide
CID 144152536

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-2H-1,3-thiazole?
The IUPAC name of 3-(methylsulfonylmethyl)-2H-1,3-thiazole (CID 91296428) is 3-(methylsulfonylmethyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(methylsulfonylmethyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(methylsulfonylmethyl)-2H-1,3-thiazole is CS(=O)(=O)CN1C=CSC1.
What is the InChIKey of 3-(methylsulfonylmethyl)-2H-1,3-thiazole?
The InChIKey is BSQAYYOATMFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-10(7,8)5-6-2-3-9-4-6/h2-3H,4-5H2,1H3.
What are the key properties of 3-(methylsulfonylmethyl)-2H-1,3-thiazole?
3-(methylsulfonylmethyl)-2H-1,3-thiazole has a molecular weight of 179.27 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-2H-1,3-thiazole is sourced from PubChem (CID 91296428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).