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

C16H16Cl3NS — CID 114866455

IUPAC1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl3NS/c1-2-12(20)7-10-3-4-11(17)8-16(10)21-13-5-6-14(18)15(19)9-13/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyIOCXIXMPNHJNTK-UHFFFAOYSA-N
MW360.74 g/mol
LogP6.08
Rot. Bonds5

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

1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine (PubChem CID 114866455) has the molecular formula C16H16Cl3NS and a molecular weight of 360.74 g/mol. Its IUPAC name is 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
PubChem CID114866455
Molecular FormulaC16H16Cl3NS
Molecular Weight360.74 g/mol
Exact Mass359.01
IUPAC Name1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl3NS/c1-2-12(20)7-10-3-4-11(17)8-16(10)21-13-5-6-14(18)15(19)9-13/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyIOCXIXMPNHJNTK-UHFFFAOYSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[4-chloro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]butan-2-amine
CID 114866413
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
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
1-[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]butan-2-amine
CID 107762391
1-[4-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114865881
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The IUPAC name of 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine (CID 114866455) is 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine is CCC(N)Cc1ccc(Cl)cc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine?
The InChIKey is IOCXIXMPNHJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NS/c1-2-12(20)7-10-3-4-11(17)8-16(10)21-13-5-6-14(18)15(19)9-13/h3-6,8-9,12H,2,7,20H2,1H3.
What are the key properties of 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine?
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine has a molecular weight of 360.74 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine is sourced from PubChem (CID 114866455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).