N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H16Cl3NS — CID 63806289

IUPACN-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H16Cl3NS/c1-2-8-20-10-12-13(18)4-3-5-15(12)21-16-9-11(17)6-7-14(16)19/h3-7,9,20H,2,8,10H2,1H3
InChIKeyULHFHGVYXYJBKJ-UHFFFAOYSA-N
MW360.74 g/mol
LogP6.30
Rot. Bonds6

About N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63806289) has the molecular formula C16H16Cl3NS and a molecular weight of 360.74 g/mol. Its IUPAC name is N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63806289
Molecular FormulaC16H16Cl3NS
Molecular Weight360.74 g/mol
Exact Mass359.01
IUPAC NameN-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H16Cl3NS/c1-2-8-20-10-12-13(18)4-3-5-15(12)21-16-9-11(17)6-7-14(16)19/h3-7,9,20H,2,8,10H2,1H3
InChIKeyULHFHGVYXYJBKJ-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 56.30
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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Related Compounds

N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
CID 63807977
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-6-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807908
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
CID 107772202
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63808070
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
1-[2-chloro-6-(2,5-difluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63809424
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63806289) is N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is ULHFHGVYXYJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NS/c1-2-8-20-10-12-13(18)4-3-5-15(12)21-16-9-11(17)6-7-14(16)19/h3-7,9,20H,2,8,10H2,1H3.
What are the key properties of N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 360.74 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63806289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).