[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium

C9H15N2O2S+ — CID 58222739

IUPAC[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium
SMILESCC[C@H]([NH3+])c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C9H14N2O2S/c1-3-8(10)7-4-5-11-9(6-7)14(2,12)13/h4-6,8H,3,10H2,1-2H3/p+1/t8-/m0/s1
InChIKeySXQRTSYTHHDLLS-QMMMGPOBSA-O
MW215.30 g/mol
LogP0.18
Rot. Bonds3

About [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium

[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium (PubChem CID 58222739) has the molecular formula C9H15N2O2S+ and a molecular weight of 215.30 g/mol. Its IUPAC name is [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium
PubChem CID58222739
Molecular FormulaC9H15N2O2S+
Molecular Weight215.30 g/mol
Exact Mass215.08
IUPAC Name[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium
SMILESCC[C@H]([NH3+])c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C9H14N2O2S/c1-3-8(10)7-4-5-11-9(6-7)14(2,12)13/h4-6,8H,3,10H2,1-2H3/p+1/t8-/m0/s1
InChIKeySXQRTSYTHHDLLS-QMMMGPOBSA-O
XLogP0.18
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium?
The IUPAC name of [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium (CID 58222739) is [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium.
What is the SMILES notation for [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium?
The canonical SMILES for [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium is CC[C@H]([NH3+])c1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium?
The InChIKey is SXQRTSYTHHDLLS-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H14N2O2S/c1-3-8(10)7-4-5-11-9(6-7)14(2,12)13/h4-6,8H,3,10H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium?
[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium has a molecular weight of 215.30 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]azanium is sourced from PubChem (CID 58222739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).