2-chloro-5-(ethylsulfanylmethyl)aniline

C9H12ClNS — CID 43169071

IUPAC2-chloro-5-(ethylsulfanylmethyl)aniline
SMILESCCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C9H12ClNS/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5H,2,6,11H2,1H3
InChIKeySZOSHCLAJWLYMK-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.18
Rot. Bonds3

About 2-chloro-5-(ethylsulfanylmethyl)aniline

2-chloro-5-(ethylsulfanylmethyl)aniline (PubChem CID 43169071) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 2-chloro-5-(ethylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(ethylsulfanylmethyl)aniline
PubChem CID43169071
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name2-chloro-5-(ethylsulfanylmethyl)aniline
SMILESCCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C9H12ClNS/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5H,2,6,11H2,1H3
InChIKeySZOSHCLAJWLYMK-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.18
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 2-chloro-5-(ethylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(ethylsulfanylmethyl)aniline (CID 43169071) is 2-chloro-5-(ethylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(ethylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(ethylsulfanylmethyl)aniline is CCSCc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(ethylsulfanylmethyl)aniline?
The InChIKey is SZOSHCLAJWLYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5H,2,6,11H2,1H3.
What are the key properties of 2-chloro-5-(ethylsulfanylmethyl)aniline?
2-chloro-5-(ethylsulfanylmethyl)aniline has a molecular weight of 201.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(ethylsulfanylmethyl)aniline is sourced from PubChem (CID 43169071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).