(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate

C6H9NO3S2 — CID 121398700

IUPAC(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)sn1
InChIInChI=1S/C6H9NO3S2/c1-5-3-6(11-7-5)4-10-12(2,8)9/h3H,4H2,1-2H3
InChIKeyHCFSZJIYIATRDM-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.93
Rot. Bonds3

About (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate

(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate (PubChem CID 121398700) has the molecular formula C6H9NO3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate
PubChem CID121398700
Molecular FormulaC6H9NO3S2
Molecular Weight207.28 g/mol
Exact Mass207.00
IUPAC Name(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)sn1
InChIInChI=1S/C6H9NO3S2/c1-5-3-6(11-7-5)4-10-12(2,8)9/h3H,4H2,1-2H3
InChIKeyHCFSZJIYIATRDM-UHFFFAOYSA-N
XLogP0.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate?
The IUPAC name of (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate (CID 121398700) is (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate.
What is the SMILES notation for (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate?
The canonical SMILES for (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)sn1.
What is the InChIKey of (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate?
The InChIKey is HCFSZJIYIATRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S2/c1-5-3-6(11-7-5)4-10-12(2,8)9/h3H,4H2,1-2H3.
What are the key properties of (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate?
(3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate has a molecular weight of 207.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-thiazol-5-yl)methyl methanesulfonate is sourced from PubChem (CID 121398700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).