1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol

C12H19NO2S — CID 14613464

IUPAC1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1ccccn1
InChIInChI=1S/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyNNRGIPKAQUOVHP-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.35
Rot. Bonds8

About 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol

1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 14613464) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID14613464
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1ccccn1
InChIInChI=1S/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyNNRGIPKAQUOVHP-UHFFFAOYSA-N
XLogP2.35
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol (CID 14613464) is 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol is CCCCOCC(O)CSc1ccccn1.
What is the InChIKey of 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is NNRGIPKAQUOVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 14613464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).