3-chloro-4-thiomorpholin-4-ylaniline

C10H13ClN2S — CID 28786547

IUPAC3-chloro-4-thiomorpholin-4-ylaniline
SMILESNc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C10H13ClN2S/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKeyKPESAFMKFLZNBC-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.48
Rot. Bonds1

About 3-chloro-4-thiomorpholin-4-ylaniline

3-chloro-4-thiomorpholin-4-ylaniline (PubChem CID 28786547) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 3-chloro-4-thiomorpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-4-thiomorpholin-4-ylaniline
PubChem CID28786547
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name3-chloro-4-thiomorpholin-4-ylaniline
SMILESNc1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C10H13ClN2S/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
InChIKeyKPESAFMKFLZNBC-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-thiomorpholin-4-ylaniline?
The IUPAC name of 3-chloro-4-thiomorpholin-4-ylaniline (CID 28786547) is 3-chloro-4-thiomorpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-4-thiomorpholin-4-ylaniline?
The canonical SMILES for 3-chloro-4-thiomorpholin-4-ylaniline is Nc1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-thiomorpholin-4-ylaniline?
The InChIKey is KPESAFMKFLZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2.
What are the key properties of 3-chloro-4-thiomorpholin-4-ylaniline?
3-chloro-4-thiomorpholin-4-ylaniline has a molecular weight of 228.75 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-thiomorpholin-4-ylaniline is sourced from PubChem (CID 28786547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).