3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol

C12H20N2OS — CID 103938234

IUPAC3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol
SMILESCC[C@@H](N)c1ccc(SC(C)CCO)cn1
InChIInChI=1S/C12H20N2OS/c1-3-11(13)12-5-4-10(8-14-12)16-9(2)6-7-15/h4-5,8-9,11,15H,3,6-7,13H2,1-2H3/t9?,11-/m1/s1
InChIKeyLJUACRXQBYHXPF-HCCKASOXSA-N
MW240.37 g/mol
LogP2.35
Rot. Bonds6

About 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol

3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol (PubChem CID 103938234) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol
PubChem CID103938234
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol
SMILESCC[C@@H](N)c1ccc(SC(C)CCO)cn1
InChIInChI=1S/C12H20N2OS/c1-3-11(13)12-5-4-10(8-14-12)16-9(2)6-7-15/h4-5,8-9,11,15H,3,6-7,13H2,1-2H3/t9?,11-/m1/s1
InChIKeyLJUACRXQBYHXPF-HCCKASOXSA-N
XLogP2.35
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol?
The IUPAC name of 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol (CID 103938234) is 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol?
The canonical SMILES for 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol is CC[C@@H](N)c1ccc(SC(C)CCO)cn1.
What is the InChIKey of 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol?
The InChIKey is LJUACRXQBYHXPF-HCCKASOXSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-11(13)12-5-4-10(8-14-12)16-9(2)6-7-15/h4-5,8-9,11,15H,3,6-7,13H2,1-2H3/t9?,11-/m1/s1.
What are the key properties of 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol?
3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol has a molecular weight of 240.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]butan-1-ol is sourced from PubChem (CID 103938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).