1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine

C16H17BrClNS — CID 114866330

IUPAC1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C16H17BrClNS/c1-2-14(19)9-11-8-13(18)6-7-16(11)20-15-5-3-4-12(17)10-15/h3-8,10,14H,2,9,19H2,1H3
InChIKeyGPGMLWXUFPXAKJ-UHFFFAOYSA-N
MW370.74 g/mol
LogP5.53
Rot. Bonds5

About 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine

1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine (PubChem CID 114866330) has the molecular formula C16H17BrClNS and a molecular weight of 370.74 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
PubChem CID114866330
Molecular FormulaC16H17BrClNS
Molecular Weight370.74 g/mol
Exact Mass369.00
IUPAC Name1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C16H17BrClNS/c1-2-14(19)9-11-8-13(18)6-7-16(11)20-15-5-3-4-12(17)10-15/h3-8,10,14H,2,9,19H2,1H3
InChIKeyGPGMLWXUFPXAKJ-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.74
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63818846
1-[4-(3-bromophenyl)sulfanyl-3-methylphenyl]butan-2-amine
CID 63819363
1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866455
1-(5-fluoro-2-phenylsulfanylphenyl)butan-2-amine
CID 55238932
1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
CID 114866366
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
CID 114866131

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine?
The IUPAC name of 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine (CID 114866330) is 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine?
The canonical SMILES for 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1Sc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine?
The InChIKey is GPGMLWXUFPXAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNS/c1-2-14(19)9-11-8-13(18)6-7-16(11)20-15-5-3-4-12(17)10-15/h3-8,10,14H,2,9,19H2,1H3.
What are the key properties of 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine?
1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine has a molecular weight of 370.74 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine is sourced from PubChem (CID 114866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).