4-cyclopentylsulfanyl-2-ethoxyaniline

C13H19NOS — CID 63677184

IUPAC4-cyclopentylsulfanyl-2-ethoxyaniline
SMILESCCOc1cc(SC2CCCC2)ccc1N
InChIInChI=1S/C13H19NOS/c1-2-15-13-9-11(7-8-12(13)14)16-10-5-3-4-6-10/h7-10H,2-6,14H2,1H3
InChIKeyXIWZZCLMUDOYBU-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.70
Rot. Bonds4

About 4-cyclopentylsulfanyl-2-ethoxyaniline

4-cyclopentylsulfanyl-2-ethoxyaniline (PubChem CID 63677184) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-2-ethoxyaniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-2-ethoxyaniline
PubChem CID63677184
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-cyclopentylsulfanyl-2-ethoxyaniline
SMILESCCOc1cc(SC2CCCC2)ccc1N
InChIInChI=1S/C13H19NOS/c1-2-15-13-9-11(7-8-12(13)14)16-10-5-3-4-6-10/h7-10H,2-6,14H2,1H3
InChIKeyXIWZZCLMUDOYBU-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-2-ethoxyaniline?
The IUPAC name of 4-cyclopentylsulfanyl-2-ethoxyaniline (CID 63677184) is 4-cyclopentylsulfanyl-2-ethoxyaniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-2-ethoxyaniline?
The canonical SMILES for 4-cyclopentylsulfanyl-2-ethoxyaniline is CCOc1cc(SC2CCCC2)ccc1N.
What is the InChIKey of 4-cyclopentylsulfanyl-2-ethoxyaniline?
The InChIKey is XIWZZCLMUDOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-15-13-9-11(7-8-12(13)14)16-10-5-3-4-6-10/h7-10H,2-6,14H2,1H3.
What are the key properties of 4-cyclopentylsulfanyl-2-ethoxyaniline?
4-cyclopentylsulfanyl-2-ethoxyaniline has a molecular weight of 237.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-2-ethoxyaniline is sourced from PubChem (CID 63677184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).