3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine

C9H10Cl3NS — CID 13018774

IUPAC3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H10Cl3NS/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2
InChIKeyHOZQUYAQPZAAFJ-UHFFFAOYSA-N
MW270.61 g/mol
LogP4.09
Rot. Bonds4

About 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine

3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine (PubChem CID 13018774) has the molecular formula C9H10Cl3NS and a molecular weight of 270.61 g/mol. Its IUPAC name is 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine
PubChem CID13018774
Molecular FormulaC9H10Cl3NS
Molecular Weight270.61 g/mol
Exact Mass268.96
IUPAC Name3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine
SMILESNCCCSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H10Cl3NS/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2
InChIKeyHOZQUYAQPZAAFJ-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-Dichlorophenyl)sulfanyl]butan-1-amine hydrochloride
CID 54592692
2-[(1-Aminobutan-2-yl)sulfanyl]-1,4-dichlorobenzene
CID 54592693
(Z)-4-(2,4-dichlorophenyl)sulfanyl-3-fluorobut-2-en-1-amine
CID 146355826
2-(2,5-Dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine
CID 43753005
3-(3,4-Dichlorophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 65516479
2-(3,4-Dichlorophenyl)sulfanyl-3,3,3-trifluoropropan-1-amine
CID 65517420
2-[(3,4-Dichlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
CID 103371695
2-(2,4,5-Trichlorophenyl)sulfanylacetamide
CID 303741
2-(2,5-Dichlorophenyl)sulfanylethanamine
CID 12213696
1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 13062523
(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 13062526
2-(2,4-Dichloro-phenylsulfanyl)-ethylamine
CID 13628026

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine (CID 13018774) is 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine is NCCCSc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine?
The InChIKey is HOZQUYAQPZAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NS/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2.
What are the key properties of 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine?
3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine has a molecular weight of 270.61 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 13018774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).