3-chloro-2-(3-phenylpropylsulfanyl)aniline

C15H16ClNS — CID 43304466

IUPAC3-chloro-2-(3-phenylpropylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCCCc1ccccc1
InChIInChI=1S/C15H16ClNS/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,17H2
InChIKeyDLXWISOVFBJZTR-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.65
Rot. Bonds5

About 3-chloro-2-(3-phenylpropylsulfanyl)aniline

3-chloro-2-(3-phenylpropylsulfanyl)aniline (PubChem CID 43304466) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 3-chloro-2-(3-phenylpropylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-phenylpropylsulfanyl)aniline
PubChem CID43304466
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name3-chloro-2-(3-phenylpropylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCCCc1ccccc1
InChIInChI=1S/C15H16ClNS/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,17H2
InChIKeyDLXWISOVFBJZTR-UHFFFAOYSA-N
XLogP4.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
CID 43304467
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-amino-6-chlorophenyl)sulfanyl-N-benzylacetamide
CID 43304833
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729
2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
CID 43304978
3-(2-chlorophenyl)-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 9119985
5-chloro-2-(4-phenylbutylsulfanyl)aniline
CID 114333786
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-phenylpropylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(3-phenylpropylsulfanyl)aniline (CID 43304466) is 3-chloro-2-(3-phenylpropylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(3-phenylpropylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(3-phenylpropylsulfanyl)aniline is Nc1cccc(Cl)c1SCCCc1ccccc1.
What is the InChIKey of 3-chloro-2-(3-phenylpropylsulfanyl)aniline?
The InChIKey is DLXWISOVFBJZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11,17H2.
What are the key properties of 3-chloro-2-(3-phenylpropylsulfanyl)aniline?
3-chloro-2-(3-phenylpropylsulfanyl)aniline has a molecular weight of 277.82 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-phenylpropylsulfanyl)aniline is sourced from PubChem (CID 43304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).