[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium

C12H18NO2S+ — CID 174573563

IUPAC[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium
SMILESCOc1ccc([C@H](C)CC(C)(C)[S+]=O)nc1
InChIInChI=1S/C12H18NO2S/c1-9(7-12(2,3)16-14)11-6-5-10(15-4)8-13-11/h5-6,8-9H,7H2,1-4H3/q+1/t9-/m1/s1
InChIKeyJMXJTLNIJMWVMT-SECBINFHSA-N
MW240.35 g/mol
LogP2.79
Rot. Bonds5

About [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium

[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium (PubChem CID 174573563) has the molecular formula C12H18NO2S+ and a molecular weight of 240.35 g/mol. Its IUPAC name is [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium.

Molecular Properties

Compound Name[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium
PubChem CID174573563
Molecular FormulaC12H18NO2S+
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium
SMILESCOc1ccc([C@H](C)CC(C)(C)[S+]=O)nc1
InChIInChI=1S/C12H18NO2S/c1-9(7-12(2,3)16-14)11-6-5-10(15-4)8-13-11/h5-6,8-9H,7H2,1-4H3/q+1/t9-/m1/s1
InChIKeyJMXJTLNIJMWVMT-SECBINFHSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium?
The IUPAC name of [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium (CID 174573563) is [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium.
What is the SMILES notation for [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium?
The canonical SMILES for [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium is COc1ccc([C@H](C)CC(C)(C)[S+]=O)nc1.
What is the InChIKey of [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium?
The InChIKey is JMXJTLNIJMWVMT-SECBINFHSA-N. The full InChI is InChI=1S/C12H18NO2S/c1-9(7-12(2,3)16-14)11-6-5-10(15-4)8-13-11/h5-6,8-9H,7H2,1-4H3/q+1/t9-/m1/s1.
What are the key properties of [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium?
[(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium has a molecular weight of 240.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(5-methoxy-2-pyridinyl)-2-methylpentan-2-yl]-oxosulfanium is sourced from PubChem (CID 174573563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).