2-[1-(thian-4-yl)ethyl]aniline

C13H19NS — CID 115033039

IUPAC2-[1-(thian-4-yl)ethyl]aniline
SMILESCC(c1ccccc1N)C1CCSCC1
InChIInChI=1S/C13H19NS/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9,14H2,1H3
InChIKeyHXCCFFRNOSJPIY-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.52
Rot. Bonds2

About 2-[1-(thian-4-yl)ethyl]aniline

2-[1-(thian-4-yl)ethyl]aniline (PubChem CID 115033039) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-[1-(thian-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[1-(thian-4-yl)ethyl]aniline
PubChem CID115033039
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-[1-(thian-4-yl)ethyl]aniline
SMILESCC(c1ccccc1N)C1CCSCC1
InChIInChI=1S/C13H19NS/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9,14H2,1H3
InChIKeyHXCCFFRNOSJPIY-UHFFFAOYSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.52
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-[1-(thian-4-yl)ethyl]aniline?
The IUPAC name of 2-[1-(thian-4-yl)ethyl]aniline (CID 115033039) is 2-[1-(thian-4-yl)ethyl]aniline.
What is the SMILES notation for 2-[1-(thian-4-yl)ethyl]aniline?
The canonical SMILES for 2-[1-(thian-4-yl)ethyl]aniline is CC(c1ccccc1N)C1CCSCC1.
What is the InChIKey of 2-[1-(thian-4-yl)ethyl]aniline?
The InChIKey is HXCCFFRNOSJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(11-6-8-15-9-7-11)12-4-2-3-5-13(12)14/h2-5,10-11H,6-9,14H2,1H3.
What are the key properties of 2-[1-(thian-4-yl)ethyl]aniline?
2-[1-(thian-4-yl)ethyl]aniline has a molecular weight of 221.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thian-4-yl)ethyl]aniline is sourced from PubChem (CID 115033039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).