1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine

C9H13ClN2OS — CID 107511471

IUPAC1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine
SMILESCOCC(N)CSc1ccc(Cl)cn1
InChIInChI=1S/C9H13ClN2OS/c1-13-5-8(11)6-14-9-3-2-7(10)4-12-9/h2-4,8H,5-6,11H2,1H3
InChIKeyMUCMIZWWKHVLSH-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.80
Rot. Bonds5

About 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine

1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine (PubChem CID 107511471) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine
PubChem CID107511471
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine
SMILESCOCC(N)CSc1ccc(Cl)cn1
InChIInChI=1S/C9H13ClN2OS/c1-13-5-8(11)6-14-9-3-2-7(10)4-12-9/h2-4,8H,5-6,11H2,1H3
InChIKeyMUCMIZWWKHVLSH-UHFFFAOYSA-N
XLogP1.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine (CID 107511471) is 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine is COCC(N)CSc1ccc(Cl)cn1.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine?
The InChIKey is MUCMIZWWKHVLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-13-5-8(11)6-14-9-3-2-7(10)4-12-9/h2-4,8H,5-6,11H2,1H3.
What are the key properties of 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine?
1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine has a molecular weight of 232.74 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)sulfanyl]-3-methoxypropan-2-amine is sourced from PubChem (CID 107511471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).