1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol

C12H25NOS — CID 2858776

IUPAC1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCSCC(O)CN1CCCCC1
InChIInChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3
InChIKeyQAOCTXCJXRZBKA-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.37
Rot. Bonds7

About 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol

1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol (PubChem CID 2858776) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
PubChem CID2858776
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCSCC(O)CN1CCCCC1
InChIInChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3
InChIKeyQAOCTXCJXRZBKA-UHFFFAOYSA-N
XLogP2.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol (CID 2858776) is 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol is CCCCSCC(O)CN1CCCCC1.
What is the InChIKey of 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The InChIKey is QAOCTXCJXRZBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3.
What are the key properties of 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 2858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).