3-chloro-4-ethylsulfanylaniline

C8H10ClNS — CID 18543163

IUPAC3-chloro-4-ethylsulfanylaniline
SMILESCCSc1ccc(N)cc1Cl
InChIInChI=1S/C8H10ClNS/c1-2-11-8-4-3-6(10)5-7(8)9/h3-5H,2,10H2,1H3
InChIKeyLNXLUAQFYHQATK-UHFFFAOYSA-N
MW187.69 g/mol
LogP3.03
Rot. Bonds2

About 3-chloro-4-ethylsulfanylaniline

3-chloro-4-ethylsulfanylaniline (PubChem CID 18543163) has the molecular formula C8H10ClNS and a molecular weight of 187.69 g/mol. Its IUPAC name is 3-chloro-4-ethylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-ethylsulfanylaniline
PubChem CID18543163
Molecular FormulaC8H10ClNS
Molecular Weight187.69 g/mol
Exact Mass187.02
IUPAC Name3-chloro-4-ethylsulfanylaniline
SMILESCCSc1ccc(N)cc1Cl
InChIInChI=1S/C8H10ClNS/c1-2-11-8-4-3-6(10)5-7(8)9/h3-5H,2,10H2,1H3
InChIKeyLNXLUAQFYHQATK-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethylsulfanylaniline?
The IUPAC name of 3-chloro-4-ethylsulfanylaniline (CID 18543163) is 3-chloro-4-ethylsulfanylaniline.
What is the SMILES notation for 3-chloro-4-ethylsulfanylaniline?
The canonical SMILES for 3-chloro-4-ethylsulfanylaniline is CCSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-ethylsulfanylaniline?
The InChIKey is LNXLUAQFYHQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS/c1-2-11-8-4-3-6(10)5-7(8)9/h3-5H,2,10H2,1H3.
What are the key properties of 3-chloro-4-ethylsulfanylaniline?
3-chloro-4-ethylsulfanylaniline has a molecular weight of 187.69 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethylsulfanylaniline is sourced from PubChem (CID 18543163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).