4-(oxolan-2-ylmethylsulfanyl)aniline

C11H15NOS — CID 43299447

IUPAC4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCO2)cc1
InChIInChI=1S/C11H15NOS/c12-9-3-5-11(6-4-9)14-8-10-2-1-7-13-10/h3-6,10H,1-2,7-8,12H2
InChIKeyDZBOPUYOMUHHNV-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.54
Rot. Bonds3

About 4-(oxolan-2-ylmethylsulfanyl)aniline

4-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 43299447) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID43299447
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCO2)cc1
InChIInChI=1S/C11H15NOS/c12-9-3-5-11(6-4-9)14-8-10-2-1-7-13-10/h3-6,10H,1-2,7-8,12H2
InChIKeyDZBOPUYOMUHHNV-UHFFFAOYSA-N
XLogP2.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(oxolan-2-ylmethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
6-(oxolan-2-ylmethylsulfanyl)pyridin-3-amine
CID 43301504
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
6-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-amine
CID 106497698
1-(4-aminophenyl)-2-(oxolan-2-yl)ethanone
CID 65159707
5-bromo-6-(oxolan-2-ylmethylsulfanyl)pyridin-3-amine
CID 106494015

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(oxolan-2-ylmethylsulfanyl)aniline (CID 43299447) is 4-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCO2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is DZBOPUYOMUHHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-9-3-5-11(6-4-9)14-8-10-2-1-7-13-10/h3-6,10H,1-2,7-8,12H2.
What are the key properties of 4-(oxolan-2-ylmethylsulfanyl)aniline?
4-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 209.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43299447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).