[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate

C9H13NO5S2 — CID 86650891

IUPAC[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate
SMILESCC1(c2csc(COS(C)(=O)=O)n2)OCCO1
InChIInChI=1S/C9H13NO5S2/c1-9(13-3-4-14-9)7-6-16-8(10-7)5-15-17(2,11)12/h6H,3-5H2,1-2H3
InChIKeyIIJQFMPYXVLAPU-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.84
Rot. Bonds4

About [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate

[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate (PubChem CID 86650891) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate
PubChem CID86650891
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate
SMILESCC1(c2csc(COS(C)(=O)=O)n2)OCCO1
InChIInChI=1S/C9H13NO5S2/c1-9(13-3-4-14-9)7-6-16-8(10-7)5-15-17(2,11)12/h6H,3-5H2,1-2H3
InChIKeyIIJQFMPYXVLAPU-UHFFFAOYSA-N
XLogP0.84
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate?
The IUPAC name of [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate (CID 86650891) is [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate is CC1(c2csc(COS(C)(=O)=O)n2)OCCO1.
What is the InChIKey of [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate?
The InChIKey is IIJQFMPYXVLAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-9(13-3-4-14-9)7-6-16-8(10-7)5-15-17(2,11)12/h6H,3-5H2,1-2H3.
What are the key properties of [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate?
[4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate has a molecular weight of 279.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).