2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

C13H20ClNOS — CID 79149354

IUPAC2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-11-3-4-13(15)12(14)9-11/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyLARSPCHAKMGXEQ-UHFFFAOYSA-N
MW273.83 g/mol
LogP4.08
Rot. Bonds7

About 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (PubChem CID 79149354) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
PubChem CID79149354
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-11-3-4-13(15)12(14)9-11/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyLARSPCHAKMGXEQ-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (CID 79149354) is 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is CC(C)CCOCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The InChIKey is LARSPCHAKMGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-11-3-4-13(15)12(14)9-11/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline has a molecular weight of 273.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79149354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).