3-propylsulfanylaniline

C9H13NS — CID 22227794

IUPAC3-propylsulfanylaniline
SMILESCCCSc1cccc(N)c1
InChIInChI=1S/C9H13NS/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3
InChIKeyHOBDANKGYPMPRT-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.77
Rot. Bonds3

About 3-propylsulfanylaniline

3-propylsulfanylaniline (PubChem CID 22227794) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-propylsulfanylaniline.

Molecular Properties

Compound Name3-propylsulfanylaniline
PubChem CID22227794
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-propylsulfanylaniline
SMILESCCCSc1cccc(N)c1
InChIInChI=1S/C9H13NS/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3
InChIKeyHOBDANKGYPMPRT-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.77
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-propylsulfanylaniline?
The IUPAC name of 3-propylsulfanylaniline (CID 22227794) is 3-propylsulfanylaniline.
What is the SMILES notation for 3-propylsulfanylaniline?
The canonical SMILES for 3-propylsulfanylaniline is CCCSc1cccc(N)c1.
What is the InChIKey of 3-propylsulfanylaniline?
The InChIKey is HOBDANKGYPMPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3.
What are the key properties of 3-propylsulfanylaniline?
3-propylsulfanylaniline has a molecular weight of 167.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylaniline is sourced from PubChem (CID 22227794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).