2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate

C16H15NO3S2 — CID 87270459

IUPAC2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3nccs3)ccc2c1
InChIInChI=1S/C16H15NO3S2/c1-22(18,19)20-8-6-12-2-3-14-11-15(5-4-13(14)10-12)16-17-7-9-21-16/h2-5,7,9-11H,6,8H2,1H3
InChIKeyKMPAXWYEYVTIRG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.48
Rot. Bonds5

About 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate

2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate (PubChem CID 87270459) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate
PubChem CID87270459
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3nccs3)ccc2c1
InChIInChI=1S/C16H15NO3S2/c1-22(18,19)20-8-6-12-2-3-14-11-15(5-4-13(14)10-12)16-17-7-9-21-16/h2-5,7,9-11H,6,8H2,1H3
InChIKeyKMPAXWYEYVTIRG-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate (CID 87270459) is 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc2cc(-c3nccs3)ccc2c1.
What is the InChIKey of 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate?
The InChIKey is KMPAXWYEYVTIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-22(18,19)20-8-6-12-2-3-14-11-15(5-4-13(14)10-12)16-17-7-9-21-16/h2-5,7,9-11H,6,8H2,1H3.
What are the key properties of 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate?
2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate has a molecular weight of 333.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-thiazol-2-yl)naphthalen-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 87270459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).