3-chloro-5-ethylsulfanylaniline;hydrochloride

C8H11Cl2NS — CID 165475354

IUPAC3-chloro-5-ethylsulfanylaniline;hydrochloride
SMILESCCSc1cc(N)cc(Cl)c1.Cl
InChIInChI=1S/C8H10ClNS.ClH/c1-2-11-8-4-6(9)3-7(10)5-8;/h3-5H,2,10H2,1H3;1H
InChIKeyVDNKEBFCOZCKRU-UHFFFAOYSA-N
MW224.16 g/mol
LogP3.46
Rot. Bonds2

About 3-chloro-5-ethylsulfanylaniline;hydrochloride

3-chloro-5-ethylsulfanylaniline;hydrochloride (PubChem CID 165475354) has the molecular formula C8H11Cl2NS and a molecular weight of 224.16 g/mol. Its IUPAC name is 3-chloro-5-ethylsulfanylaniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-5-ethylsulfanylaniline;hydrochloride
PubChem CID165475354
Molecular FormulaC8H11Cl2NS
Molecular Weight224.16 g/mol
Exact Mass223.00
IUPAC Name3-chloro-5-ethylsulfanylaniline;hydrochloride
SMILESCCSc1cc(N)cc(Cl)c1.Cl
InChIInChI=1S/C8H10ClNS.ClH/c1-2-11-8-4-6(9)3-7(10)5-8;/h3-5H,2,10H2,1H3;1H
InChIKeyVDNKEBFCOZCKRU-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 53.46
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-5-ethylsulfanylaniline;hydrochloride?
The IUPAC name of 3-chloro-5-ethylsulfanylaniline;hydrochloride (CID 165475354) is 3-chloro-5-ethylsulfanylaniline;hydrochloride.
What is the SMILES notation for 3-chloro-5-ethylsulfanylaniline;hydrochloride?
The canonical SMILES for 3-chloro-5-ethylsulfanylaniline;hydrochloride is CCSc1cc(N)cc(Cl)c1.Cl.
What is the InChIKey of 3-chloro-5-ethylsulfanylaniline;hydrochloride?
The InChIKey is VDNKEBFCOZCKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS.ClH/c1-2-11-8-4-6(9)3-7(10)5-8;/h3-5H,2,10H2,1H3;1H.
What are the key properties of 3-chloro-5-ethylsulfanylaniline;hydrochloride?
3-chloro-5-ethylsulfanylaniline;hydrochloride has a molecular weight of 224.16 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylsulfanylaniline;hydrochloride is sourced from PubChem (CID 165475354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).