3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine

C10H13Cl2NS — CID 58685024

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H13Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,4-5,7,13H2
InChIKeyGKXQMJGWYVFESJ-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.58
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine

3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine (PubChem CID 58685024) has the molecular formula C10H13Cl2NS and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine
PubChem CID58685024
Molecular FormulaC10H13Cl2NS
Molecular Weight250.19 g/mol
Exact Mass249.01
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H13Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,4-5,7,13H2
InChIKeyGKXQMJGWYVFESJ-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine (CID 58685024) is 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine is NCCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine?
The InChIKey is GKXQMJGWYVFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NS/c11-9-3-2-8(6-10(9)12)7-14-5-1-4-13/h2-3,6H,1,4-5,7,13H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine?
3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine has a molecular weight of 250.19 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 58685024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).