(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine

C12H20N2S — CID 107750614

IUPAC(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine
SMILESCCCCCSc1ccc([C@H](C)N)cn1
InChIInChI=1S/C12H20N2S/c1-3-4-5-8-15-12-7-6-11(9-14-12)10(2)13/h6-7,9-10H,3-5,8,13H2,1-2H3/t10-/m0/s1
InChIKeyFTTMHGFNXVCJGE-JTQLQIEISA-N
MW224.37 g/mol
LogP3.38
Rot. Bonds6

About (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine

(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine (PubChem CID 107750614) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine
PubChem CID107750614
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine
SMILESCCCCCSc1ccc([C@H](C)N)cn1
InChIInChI=1S/C12H20N2S/c1-3-4-5-8-15-12-7-6-11(9-14-12)10(2)13/h6-7,9-10H,3-5,8,13H2,1-2H3/t10-/m0/s1
InChIKeyFTTMHGFNXVCJGE-JTQLQIEISA-N
XLogP3.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.38
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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Related Compounds

(1R)-1-(6-pentylsulfanyl-3-pyridinyl)ethanol
CID 107761980
6-octylsulfanylpyridin-3-amine
CID 43301414
6-octylsulfanylpyridin-3-ol
CID 25140722
(6-pentylsulfanyl-3-pyridinyl)methanol
CID 107762041
2-butylsulfanyl-5-methylpyridine
CID 135224790
1-(6-pentylsulfanyl-3-pyridinyl)ethanone
CID 107750422
2-(6-butylsulfanyl-3-pyridinyl)ethanamine
CID 80650800
(1R)-1-(6-ethyl-3-pyridinyl)ethanamine
CID 124547255
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
6-butylsulfanyl-N'-hydroxypyridine-3-carboximidamide
CID 43615811
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
(1R)-1-[6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]ethanamine
CID 106923159

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine (CID 107750614) is (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine is CCCCCSc1ccc([C@H](C)N)cn1.
What is the InChIKey of (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine?
The InChIKey is FTTMHGFNXVCJGE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-4-5-8-15-12-7-6-11(9-14-12)10(2)13/h6-7,9-10H,3-5,8,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine?
(1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine has a molecular weight of 224.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-pentylsulfanyl-3-pyridinyl)ethanamine is sourced from PubChem (CID 107750614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).