1,3-thiazol-4-yl methanesulfonate

C4H5NO3S2 — CID 23036579

IUPAC1,3-thiazol-4-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cscn1
InChIInChI=1S/C4H5NO3S2/c1-10(6,7)8-4-2-9-3-5-4/h2-3H,1H3
InChIKeyZYDHHNIKYHBCGN-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.48
Rot. Bonds2

About 1,3-thiazol-4-yl methanesulfonate

1,3-thiazol-4-yl methanesulfonate (PubChem CID 23036579) has the molecular formula C4H5NO3S2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,3-thiazol-4-yl methanesulfonate.

Molecular Properties

Compound Name1,3-thiazol-4-yl methanesulfonate
PubChem CID23036579
Molecular FormulaC4H5NO3S2
Molecular Weight179.22 g/mol
Exact Mass178.97
IUPAC Name1,3-thiazol-4-yl methanesulfonate
SMILESCS(=O)(=O)Oc1cscn1
InChIInChI=1S/C4H5NO3S2/c1-10(6,7)8-4-2-9-3-5-4/h2-3H,1H3
InChIKeyZYDHHNIKYHBCGN-UHFFFAOYSA-N
XLogP0.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.48
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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Related Compounds

1,3-thiazol-4-yl ethanesulfonate
CID 57449818
N-(1,3-thiazol-4-yl)methanesulfonamide
CID 135331205
4-(3,5-dimethoxyphenoxy)-1,3-thiazole
CID 141204129
(7-methylsulfonyloxy-1,8-naphthyridin-2-yl) methanesulfonate
CID 50998460
4-cyclobutyloxy-1,3-thiazole
CID 155234411
4-(dimethylphosphoryloxymethyl)-1,3-thiazole
CID 123710075
4-(2,3-dimethoxyphenoxy)-1,3-thiazole
CID 141204120
ethane;4-methyl-1,3-thiazole
CID 67067033
1,2,4-triazin-3-yl methanesulfonate
CID 87457072
(4-hydroxyphenyl) methanesulfonate
CID 572998
4-methylsulfinyl-1,3-thiazole
CID 154436442
2-hydroxy-1-(1,3-thiazol-4-yl)propan-1-one
CID 130672271

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl methanesulfonate?
The IUPAC name of 1,3-thiazol-4-yl methanesulfonate (CID 23036579) is 1,3-thiazol-4-yl methanesulfonate.
What is the SMILES notation for 1,3-thiazol-4-yl methanesulfonate?
The canonical SMILES for 1,3-thiazol-4-yl methanesulfonate is CS(=O)(=O)Oc1cscn1.
What is the InChIKey of 1,3-thiazol-4-yl methanesulfonate?
The InChIKey is ZYDHHNIKYHBCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S2/c1-10(6,7)8-4-2-9-3-5-4/h2-3H,1H3.
What are the key properties of 1,3-thiazol-4-yl methanesulfonate?
1,3-thiazol-4-yl methanesulfonate has a molecular weight of 179.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl methanesulfonate is sourced from PubChem (CID 23036579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).