(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate

C11H17NO3S2 — CID 14330789

IUPAC(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate
SMILESCCCC(C)Sc1cccc(OS(C)(=O)=O)n1
InChIInChI=1S/C11H17NO3S2/c1-4-6-9(2)16-11-8-5-7-10(12-11)15-17(3,13)14/h5,7-9H,4,6H2,1-3H3
InChIKeyRGJCDIDDYXZDFN-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.70
Rot. Bonds6

About (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate

(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate (PubChem CID 14330789) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate
PubChem CID14330789
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate
SMILESCCCC(C)Sc1cccc(OS(C)(=O)=O)n1
InChIInChI=1S/C11H17NO3S2/c1-4-6-9(2)16-11-8-5-7-10(12-11)15-17(3,13)14/h5,7-9H,4,6H2,1-3H3
InChIKeyRGJCDIDDYXZDFN-UHFFFAOYSA-N
XLogP2.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.70
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 (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate?
The IUPAC name of (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate (CID 14330789) is (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate.
What is the SMILES notation for (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate?
The canonical SMILES for (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate is CCCC(C)Sc1cccc(OS(C)(=O)=O)n1.
What is the InChIKey of (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate?
The InChIKey is RGJCDIDDYXZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-4-6-9(2)16-11-8-5-7-10(12-11)15-17(3,13)14/h5,7-9H,4,6H2,1-3H3.
What are the key properties of (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate?
(6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate has a molecular weight of 275.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pentan-2-ylsulfanyl-2-pyridinyl) methanesulfonate is sourced from PubChem (CID 14330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).