3-chloro-2-(oxolan-3-ylsulfanyl)aniline

C10H12ClNOS — CID 63558962

IUPAC3-chloro-2-(oxolan-3-ylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SC1CCOC1
InChIInChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14-7-4-5-13-6-7/h1-3,7H,4-6,12H2
InChIKeyKAJJTKONXXFSNX-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.80
Rot. Bonds2

About 3-chloro-2-(oxolan-3-ylsulfanyl)aniline

3-chloro-2-(oxolan-3-ylsulfanyl)aniline (PubChem CID 63558962) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-2-(oxolan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(oxolan-3-ylsulfanyl)aniline
PubChem CID63558962
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name3-chloro-2-(oxolan-3-ylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SC1CCOC1
InChIInChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14-7-4-5-13-6-7/h1-3,7H,4-6,12H2
InChIKeyKAJJTKONXXFSNX-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.80
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 3-chloro-2-(oxolan-3-ylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(oxolan-3-ylsulfanyl)aniline (CID 63558962) is 3-chloro-2-(oxolan-3-ylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(oxolan-3-ylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(oxolan-3-ylsulfanyl)aniline is Nc1cccc(Cl)c1SC1CCOC1.
What is the InChIKey of 3-chloro-2-(oxolan-3-ylsulfanyl)aniline?
The InChIKey is KAJJTKONXXFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14-7-4-5-13-6-7/h1-3,7H,4-6,12H2.
What are the key properties of 3-chloro-2-(oxolan-3-ylsulfanyl)aniline?
3-chloro-2-(oxolan-3-ylsulfanyl)aniline has a molecular weight of 229.73 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(oxolan-3-ylsulfanyl)aniline is sourced from PubChem (CID 63558962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).