1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine

C16H17Cl2NS — CID 63817901

IUPAC1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3
InChIKeyZYMUXDLWEKXVHW-UHFFFAOYSA-N
MW326.29 g/mol
LogP5.42
Rot. Bonds5

About 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine

1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine (PubChem CID 63817901) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
PubChem CID63817901
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3
InChIKeyZYMUXDLWEKXVHW-UHFFFAOYSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.29
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
1-[4-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114865881
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1-[2-(2-methoxyphenyl)sulfanylphenyl]butan-2-amine
CID 63818198
1-[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]butan-2-amine
CID 107762391
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[2-(2-chlorophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 103694453
1-[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 106927175
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]butan-2-amine
CID 114866429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine (CID 63817901) is 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The InChIKey is ZYMUXDLWEKXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-5-3-4-6-15(11)20-16-10-12(17)7-8-14(16)18/h3-8,10,13H,2,9,19H2,1H3.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine?
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine has a molecular weight of 326.29 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 63817901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).