1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine

C16H17Cl2NS — CID 81160027

IUPAC1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-3-8-16(15(18)10-11)20-14-6-4-12(17)5-7-14/h3-8,10,13H,2,9,19H2,1H3
InChIKeyFUFMZDZGCUEAMC-UHFFFAOYSA-N
MW326.29 g/mol
LogP5.42
Rot. Bonds5

About 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine

1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine (PubChem CID 81160027) has the molecular formula C16H17Cl2NS and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine
PubChem CID81160027
Molecular FormulaC16H17Cl2NS
Molecular Weight326.29 g/mol
Exact Mass325.05
IUPAC Name1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-3-8-16(15(18)10-11)20-14-6-4-12(17)5-7-14/h3-8,10,13H,2,9,19H2,1H3
InChIKeyFUFMZDZGCUEAMC-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-[4-(2-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 63818591
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 81159584
1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorophenyl]butan-2-amine
CID 81160339
1-[4-(2-methylphenyl)sulfanylphenyl]butan-2-amine
CID 55238363
4-(2-chloro-4-ethylphenyl)sulfanylphenol
CID 91879878
[3-chloro-4-(4-methylphenyl)sulfanylphenyl]methanamine
CID 63088855
1-[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]butan-2-amine
CID 81159544
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine (CID 81160027) is 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine?
The InChIKey is FUFMZDZGCUEAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NS/c1-2-13(19)9-11-3-8-16(15(18)10-11)20-14-6-4-12(17)5-7-14/h3-8,10,13H,2,9,19H2,1H3.
What are the key properties of 1-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine?
1-[3-chloro-4-(4-chlorophenyl)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-[3-chloro-4-(4-chlorophenyl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 81160027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).