3-ethyl-5-methylsulfanylaniline

C9H13NS — CID 91880822

IUPAC3-ethyl-5-methylsulfanylaniline
SMILESCCc1cc(N)cc(SC)c1
InChIInChI=1S/C9H13NS/c1-3-7-4-8(10)6-9(5-7)11-2/h4-6H,3,10H2,1-2H3
InChIKeyLBIDHVYUBNUQRH-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.55
Rot. Bonds2

About 3-ethyl-5-methylsulfanylaniline

3-ethyl-5-methylsulfanylaniline (PubChem CID 91880822) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-ethyl-5-methylsulfanylaniline.

Molecular Properties

Compound Name3-ethyl-5-methylsulfanylaniline
PubChem CID91880822
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-ethyl-5-methylsulfanylaniline
SMILESCCc1cc(N)cc(SC)c1
InChIInChI=1S/C9H13NS/c1-3-7-4-8(10)6-9(5-7)11-2/h4-6H,3,10H2,1-2H3
InChIKeyLBIDHVYUBNUQRH-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.55
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-ethyl-5-methylsulfanylaniline?
The IUPAC name of 3-ethyl-5-methylsulfanylaniline (CID 91880822) is 3-ethyl-5-methylsulfanylaniline.
What is the SMILES notation for 3-ethyl-5-methylsulfanylaniline?
The canonical SMILES for 3-ethyl-5-methylsulfanylaniline is CCc1cc(N)cc(SC)c1.
What is the InChIKey of 3-ethyl-5-methylsulfanylaniline?
The InChIKey is LBIDHVYUBNUQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-7-4-8(10)6-9(5-7)11-2/h4-6H,3,10H2,1-2H3.
What are the key properties of 3-ethyl-5-methylsulfanylaniline?
3-ethyl-5-methylsulfanylaniline has a molecular weight of 167.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methylsulfanylaniline is sourced from PubChem (CID 91880822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).