2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine

C12H17ClN2S — CID 81165988

IUPAC2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
SMILESNCCc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-16-8-6-15/h1-2,9H,3-8,14H2
InChIKeyKZAUOVSQVBYDKU-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.39
Rot. Bonds3

About 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine

2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine (PubChem CID 81165988) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
PubChem CID81165988
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
SMILESNCCc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-16-8-6-15/h1-2,9H,3-8,14H2
InChIKeyKZAUOVSQVBYDKU-UHFFFAOYSA-N
XLogP2.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine?
The IUPAC name of 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine (CID 81165988) is 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine is NCCc1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine?
The InChIKey is KZAUOVSQVBYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-16-8-6-15/h1-2,9H,3-8,14H2.
What are the key properties of 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine?
2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine has a molecular weight of 256.80 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine is sourced from PubChem (CID 81165988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).