4-[2-(4-chlorophenyl)sulfanylethoxy]aniline

C14H14ClNOS — CID 43174483

IUPAC4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
SMILESNc1ccc(OCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClNOS/c15-11-1-7-14(8-2-11)18-10-9-17-13-5-3-12(16)4-6-13/h1-8H,9-10,16H2
InChIKeyDPUDDYWQMJSIBT-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.09
Rot. Bonds5

About 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline

4-[2-(4-chlorophenyl)sulfanylethoxy]aniline (PubChem CID 43174483) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
PubChem CID43174483
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
SMILESNc1ccc(OCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H14ClNOS/c15-11-1-7-14(8-2-11)18-10-9-17-13-5-3-12(16)4-6-13/h1-8H,9-10,16H2
InChIKeyDPUDDYWQMJSIBT-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
CID 43366413
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
CID 39456185
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline (CID 43174483) is 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline is Nc1ccc(OCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline?
The InChIKey is DPUDDYWQMJSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-11-1-7-14(8-2-11)18-10-9-17-13-5-3-12(16)4-6-13/h1-8H,9-10,16H2.
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline?
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline has a molecular weight of 279.79 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfanylethoxy]aniline is sourced from PubChem (CID 43174483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).