3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine

C10H15ClN2S — CID 79240653

IUPAC3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cccc(Cl)n1
InChIInChI=1S/C10H15ClN2S/c1-8(5-6-12)14-7-9-3-2-4-10(11)13-9/h2-4,8H,5-7,12H2,1H3
InChIKeyXGMYRTRNZJAERJ-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.71
Rot. Bonds5

About 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine

3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine (PubChem CID 79240653) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
PubChem CID79240653
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cccc(Cl)n1
InChIInChI=1S/C10H15ClN2S/c1-8(5-6-12)14-7-9-3-2-4-10(11)13-9/h2-4,8H,5-7,12H2,1H3
InChIKeyXGMYRTRNZJAERJ-UHFFFAOYSA-N
XLogP2.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-2-pyridinyl)methylsulfanyl]propan-2-amine
CID 79240487
3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
CID 79255088
3-[(6-methyl-2-pyridinyl)methylsulfanyl]butan-1-ol
CID 79035532
3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)butan-1-amine
CID 66228154
2-amino-3-[(6-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79240904
2-chloro-6-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 79040235
(1R)-3-amino-1-(6-chloro-2-pyridinyl)propan-1-ol
CID 96854674
2-chloro-6-(chloromethyl)pyridine
CID 15574440
2-chloro-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 79037574
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine
CID 66228871
2-chloro-6-(pentan-2-yloxymethyl)pyridine
CID 102981475
2-chloro-6-pentylpyridine
CID 14570984

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine (CID 79240653) is 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1cccc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The InChIKey is XGMYRTRNZJAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-8(5-6-12)14-7-9-3-2-4-10(11)13-9/h2-4,8H,5-7,12H2,1H3.
What are the key properties of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine has a molecular weight of 230.76 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 79240653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).