N-(oxetan-3-ylsulfanyl)aniline

C9H11NOS — CID 168724898

IUPACN-(oxetan-3-ylsulfanyl)aniline
SMILESc1ccc(NSC2COC2)cc1
InChIInChI=1S/C9H11NOS/c1-2-4-8(5-3-1)10-12-9-6-11-7-9/h1-5,9-10H,6-7H2
InChIKeyKAYJOPWTNSFHQI-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.15
Rot. Bonds3

About N-(oxetan-3-ylsulfanyl)aniline

N-(oxetan-3-ylsulfanyl)aniline (PubChem CID 168724898) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(oxetan-3-ylsulfanyl)aniline
PubChem CID168724898
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(oxetan-3-ylsulfanyl)aniline
SMILESc1ccc(NSC2COC2)cc1
InChIInChI=1S/C9H11NOS/c1-2-4-8(5-3-1)10-12-9-6-11-7-9/h1-5,9-10H,6-7H2
InChIKeyKAYJOPWTNSFHQI-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of N-(oxetan-3-ylsulfanyl)aniline (CID 168724898) is N-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for N-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for N-(oxetan-3-ylsulfanyl)aniline is c1ccc(NSC2COC2)cc1.
What is the InChIKey of N-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is KAYJOPWTNSFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-4-8(5-3-1)10-12-9-6-11-7-9/h1-5,9-10H,6-7H2.
What are the key properties of N-(oxetan-3-ylsulfanyl)aniline?
N-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 181.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 168724898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).