3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline

C15H16ClNS2 — CID 43304710

IUPAC3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
SMILESCc1ccc(SCCSc2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H16ClNS2/c1-11-5-7-12(8-6-11)18-9-10-19-15-13(16)3-2-4-14(15)17/h2-8H,9-10,17H2,1H3
InChIKeyABDVRFOBRKPXOK-UHFFFAOYSA-N
MW309.89 g/mol
LogP5.12
Rot. Bonds5

About 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline

3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline (PubChem CID 43304710) has the molecular formula C15H16ClNS2 and a molecular weight of 309.89 g/mol. Its IUPAC name is 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
PubChem CID43304710
Molecular FormulaC15H16ClNS2
Molecular Weight309.89 g/mol
Exact Mass309.04
IUPAC Name3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
SMILESCc1ccc(SCCSc2c(N)cccc2Cl)cc1
InChIInChI=1S/C15H16ClNS2/c1-11-5-7-12(8-6-11)18-9-10-19-15-13(16)3-2-4-14(15)17/h2-8H,9-10,17H2,1H3
InChIKeyABDVRFOBRKPXOK-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 43807883
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CID 43304600
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729
5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
CID 43304467
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 43304793
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanylpropan-2-amine
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3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline (CID 43304710) is 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline is Cc1ccc(SCCSc2c(N)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline?
The InChIKey is ABDVRFOBRKPXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS2/c1-11-5-7-12(8-6-11)18-9-10-19-15-13(16)3-2-4-14(15)17/h2-8H,9-10,17H2,1H3.
What are the key properties of 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline?
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline has a molecular weight of 309.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 43304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).