2-ethylsulfanyl-5-ethynylaniline

C10H11NS — CID 118042785

IUPAC2-ethylsulfanyl-5-ethynylaniline
SMILESC#Cc1ccc(SCC)c(N)c1
InChIInChI=1S/C10H11NS/c1-3-8-5-6-10(12-4-2)9(11)7-8/h1,5-7H,4,11H2,2H3
InChIKeyZVJCNBKDPWERJJ-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.36
Rot. Bonds2

About 2-ethylsulfanyl-5-ethynylaniline

2-ethylsulfanyl-5-ethynylaniline (PubChem CID 118042785) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-ethynylaniline.

Molecular Properties

Compound Name2-ethylsulfanyl-5-ethynylaniline
PubChem CID118042785
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-ethylsulfanyl-5-ethynylaniline
SMILESC#Cc1ccc(SCC)c(N)c1
InChIInChI=1S/C10H11NS/c1-3-8-5-6-10(12-4-2)9(11)7-8/h1,5-7H,4,11H2,2H3
InChIKeyZVJCNBKDPWERJJ-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-ethynylaniline?
The IUPAC name of 2-ethylsulfanyl-5-ethynylaniline (CID 118042785) is 2-ethylsulfanyl-5-ethynylaniline.
What is the SMILES notation for 2-ethylsulfanyl-5-ethynylaniline?
The canonical SMILES for 2-ethylsulfanyl-5-ethynylaniline is C#Cc1ccc(SCC)c(N)c1.
What is the InChIKey of 2-ethylsulfanyl-5-ethynylaniline?
The InChIKey is ZVJCNBKDPWERJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-8-5-6-10(12-4-2)9(11)7-8/h1,5-7H,4,11H2,2H3.
What are the key properties of 2-ethylsulfanyl-5-ethynylaniline?
2-ethylsulfanyl-5-ethynylaniline has a molecular weight of 177.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-ethynylaniline is sourced from PubChem (CID 118042785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).