(5-cyanothiophen-2-yl)methyl methanesulfonate

C7H7NO3S2 — CID 86637467

IUPAC(5-cyanothiophen-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C#N)s1
InChIInChI=1S/C7H7NO3S2/c1-13(9,10)11-5-7-3-2-6(4-8)12-7/h2-3H,5H2,1H3
InChIKeyWMKWSTKNXVJDDM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.10
Rot. Bonds3

About (5-cyanothiophen-2-yl)methyl methanesulfonate

(5-cyanothiophen-2-yl)methyl methanesulfonate (PubChem CID 86637467) has the molecular formula C7H7NO3S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (5-cyanothiophen-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-cyanothiophen-2-yl)methyl methanesulfonate
PubChem CID86637467
Molecular FormulaC7H7NO3S2
Molecular Weight217.27 g/mol
Exact Mass216.99
IUPAC Name(5-cyanothiophen-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C#N)s1
InChIInChI=1S/C7H7NO3S2/c1-13(9,10)11-5-7-3-2-6(4-8)12-7/h2-3H,5H2,1H3
InChIKeyWMKWSTKNXVJDDM-UHFFFAOYSA-N
XLogP1.10
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.10
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 (5-cyanothiophen-2-yl)methyl methanesulfonate?
The IUPAC name of (5-cyanothiophen-2-yl)methyl methanesulfonate (CID 86637467) is (5-cyanothiophen-2-yl)methyl methanesulfonate.
What is the SMILES notation for (5-cyanothiophen-2-yl)methyl methanesulfonate?
The canonical SMILES for (5-cyanothiophen-2-yl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C#N)s1.
What is the InChIKey of (5-cyanothiophen-2-yl)methyl methanesulfonate?
The InChIKey is WMKWSTKNXVJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S2/c1-13(9,10)11-5-7-3-2-6(4-8)12-7/h2-3H,5H2,1H3.
What are the key properties of (5-cyanothiophen-2-yl)methyl methanesulfonate?
(5-cyanothiophen-2-yl)methyl methanesulfonate has a molecular weight of 217.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyanothiophen-2-yl)methyl methanesulfonate is sourced from PubChem (CID 86637467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).