2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol

C13H21NO4S — CID 115829152

IUPAC2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol
SMILESCCCOc1cncc(C(O)C(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO4S/c1-5-6-18-11-7-10(8-14-9-11)12(15)13(2,3)19(4,16)17/h7-9,12,15H,5-6H2,1-4H3
InChIKeyKAZXGAMYKHZBKH-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.73
Rot. Bonds6

About 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol

2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol (PubChem CID 115829152) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol
PubChem CID115829152
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol
SMILESCCCOc1cncc(C(O)C(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C13H21NO4S/c1-5-6-18-11-7-10(8-14-9-11)12(15)13(2,3)19(4,16)17/h7-9,12,15H,5-6H2,1-4H3
InChIKeyKAZXGAMYKHZBKH-UHFFFAOYSA-N
XLogP1.73
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-(5-propoxy-3-pyridinyl)butane-1,2-diol
CID 103449515
1-(5-propoxy-3-pyridinyl)butane-1,2-diol
CID 103454750
4-ethoxy-1-(5-propoxy-3-pyridinyl)butan-1-ol
CID 105121586
2-ethoxy-2-methyl-1-(5-propoxy-3-pyridinyl)butan-1-amine
CID 116758579
N-ethyl-3-methoxy-3-methyl-1-(5-propoxy-3-pyridinyl)butan-1-amine
CID 103028938
2,2,2-trifluoro-N-methyl-1-(5-propoxy-3-pyridinyl)ethanamine
CID 105026955
2-ethoxy-N,2-dimethyl-1-(5-propoxy-3-pyridinyl)propan-1-amine
CID 116726587
(2,5-dimethylfuran-3-yl)-(5-propoxy-3-pyridinyl)methanol
CID 115829129
2-hydroxy-2-methyl-1-(5-propoxy-3-pyridinyl)propan-1-one
CID 103446165
(2-methylsulfanylphenyl)-(5-propoxy-3-pyridinyl)methanol
CID 115829191
(4-bromo-3,5-dimethylphenyl)-(5-propoxy-3-pyridinyl)methanamine
CID 114330234
(2-chloro-6-methoxyphenyl)-(5-propoxy-3-pyridinyl)methanol
CID 104817389

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol?
The IUPAC name of 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol (CID 115829152) is 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol?
The canonical SMILES for 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol is CCCOc1cncc(C(O)C(C)(C)S(C)(=O)=O)c1.
What is the InChIKey of 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol?
The InChIKey is KAZXGAMYKHZBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-6-18-11-7-10(8-14-9-11)12(15)13(2,3)19(4,16)17/h7-9,12,15H,5-6H2,1-4H3.
What are the key properties of 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol?
2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol has a molecular weight of 287.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-1-(5-propoxy-3-pyridinyl)propan-1-ol is sourced from PubChem (CID 115829152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).