4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine

C13H20ClNOS — CID 2299797

IUPAC4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-16-10-9-15-8-2-3-11-17-13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeyZNGHYOJDCQAVFL-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.45
Rot. Bonds9

About 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine

4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine (PubChem CID 2299797) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
PubChem CID2299797
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-16-10-9-15-8-2-3-11-17-13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeyZNGHYOJDCQAVFL-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine (CID 2299797) is 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is ZNGHYOJDCQAVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-16-10-9-15-8-2-3-11-17-13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 273.83 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 2299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).