3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine

C10H15ClN2S — CID 79255088

IUPAC3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cc(Cl)ccn1
InChIInChI=1S/C10H15ClN2S/c1-8(2-4-12)14-7-10-6-9(11)3-5-13-10/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyULIADWUPFHSUBY-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.71
Rot. Bonds5

About 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine

3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine (PubChem CID 79255088) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
PubChem CID79255088
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1cc(Cl)ccn1
InChIInChI=1S/C10H15ClN2S/c1-8(2-4-12)14-7-10-6-9(11)3-5-13-10/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyULIADWUPFHSUBY-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine (CID 79255088) is 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1cc(Cl)ccn1.
What is the InChIKey of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
The InChIKey is ULIADWUPFHSUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-8(2-4-12)14-7-10-6-9(11)3-5-13-10/h3,5-6,8H,2,4,7,12H2,1H3.
What are the key properties of 3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine?
3-[(4-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-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 79255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).