2-methylsulfanyl-4-(oxan-4-yl)aniline

C12H17NOS — CID 134507908

IUPAC2-methylsulfanyl-4-(oxan-4-yl)aniline
SMILESCSc1cc(C2CCOCC2)ccc1N
InChIInChI=1S/C12H17NOS/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyRHSZKHOBNLAGBL-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.88
Rot. Bonds2

About 2-methylsulfanyl-4-(oxan-4-yl)aniline

2-methylsulfanyl-4-(oxan-4-yl)aniline (PubChem CID 134507908) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(oxan-4-yl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-4-(oxan-4-yl)aniline
PubChem CID134507908
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-methylsulfanyl-4-(oxan-4-yl)aniline
SMILESCSc1cc(C2CCOCC2)ccc1N
InChIInChI=1S/C12H17NOS/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-3,8-9H,4-7,13H2,1H3
InChIKeyRHSZKHOBNLAGBL-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.88
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-cyclopropyl-2-methylsulfanylaniline
CID 134439022
4-(oxan-4-yl)-2-(trifluoromethyl)aniline
CID 172649951
4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline
CID 142334200
4-(5,5-difluorooxan-2-yl)-2-methylsulfanylaniline;ethane
CID 142334199
4-(4-methylphenyl)oxane
CID 46222621
5-(oxan-4-yl)-2-propan-2-ylpyridin-3-amine
CID 83917616
3-amino-7-(oxan-4-yl)quinoline-2-carbaldehyde
CID 130442131
1-[3-(oxan-4-yl)phenyl]propan-2-amine
CID 117313397
4-amino-3-(oxan-4-yl)phenol
CID 117104375
4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
2-amino-1-[2-methoxy-5-(oxan-4-yl)phenyl]ethanol
CID 117381624
2-fluoro-4-(oxan-4-yl)pyridine
CID 58548478

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(oxan-4-yl)aniline?
The IUPAC name of 2-methylsulfanyl-4-(oxan-4-yl)aniline (CID 134507908) is 2-methylsulfanyl-4-(oxan-4-yl)aniline.
What is the SMILES notation for 2-methylsulfanyl-4-(oxan-4-yl)aniline?
The canonical SMILES for 2-methylsulfanyl-4-(oxan-4-yl)aniline is CSc1cc(C2CCOCC2)ccc1N.
What is the InChIKey of 2-methylsulfanyl-4-(oxan-4-yl)aniline?
The InChIKey is RHSZKHOBNLAGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-3,8-9H,4-7,13H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(oxan-4-yl)aniline?
2-methylsulfanyl-4-(oxan-4-yl)aniline has a molecular weight of 223.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(oxan-4-yl)aniline is sourced from PubChem (CID 134507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).