4-(oxan-2-ylmethylsulfanyl)aniline

C12H17NOS — CID 43299346

IUPAC4-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCCO2)cc1
InChIInChI=1S/C12H17NOS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11H,1-3,8-9,13H2
InChIKeyQBWHHEYVRGGFBP-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.93
Rot. Bonds3

About 4-(oxan-2-ylmethylsulfanyl)aniline

4-(oxan-2-ylmethylsulfanyl)aniline (PubChem CID 43299346) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(oxan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(oxan-2-ylmethylsulfanyl)aniline
PubChem CID43299346
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCCO2)cc1
InChIInChI=1S/C12H17NOS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11H,1-3,8-9,13H2
InChIKeyQBWHHEYVRGGFBP-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
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-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
2-bromo-N'-hydroxy-4-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 107279902
N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349440
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(oxan-2-ylmethylsulfanyl)aniline (CID 43299346) is 4-(oxan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(oxan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(oxan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCCO2)cc1.
What is the InChIKey of 4-(oxan-2-ylmethylsulfanyl)aniline?
The InChIKey is QBWHHEYVRGGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h4-7,11H,1-3,8-9,13H2.
What are the key properties of 4-(oxan-2-ylmethylsulfanyl)aniline?
4-(oxan-2-ylmethylsulfanyl)aniline has a molecular weight of 223.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43299346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).