2-(4-ethylphenyl)thiazinane

C12H17NS — CID 166090831

IUPAC2-(4-ethylphenyl)thiazinane
SMILESCCc1ccc(N2CCCCS2)cc1
InChIInChI=1S/C12H17NS/c1-2-11-5-7-12(8-6-11)13-9-3-4-10-14-13/h5-8H,2-4,9-10H2,1H3
InChIKeyPFMHDAVCSOHBLV-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.50
Rot. Bonds2

About 2-(4-ethylphenyl)thiazinane

2-(4-ethylphenyl)thiazinane (PubChem CID 166090831) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-(4-ethylphenyl)thiazinane.

Molecular Properties

Compound Name2-(4-ethylphenyl)thiazinane
PubChem CID166090831
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-(4-ethylphenyl)thiazinane
SMILESCCc1ccc(N2CCCCS2)cc1
InChIInChI=1S/C12H17NS/c1-2-11-5-7-12(8-6-11)13-9-3-4-10-14-13/h5-8H,2-4,9-10H2,1H3
InChIKeyPFMHDAVCSOHBLV-UHFFFAOYSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethylphenyl)thiazinane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)thiazinane?
The IUPAC name of 2-(4-ethylphenyl)thiazinane (CID 166090831) is 2-(4-ethylphenyl)thiazinane.
What is the SMILES notation for 2-(4-ethylphenyl)thiazinane?
The canonical SMILES for 2-(4-ethylphenyl)thiazinane is CCc1ccc(N2CCCCS2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)thiazinane?
The InChIKey is PFMHDAVCSOHBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-11-5-7-12(8-6-11)13-9-3-4-10-14-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-ethylphenyl)thiazinane?
2-(4-ethylphenyl)thiazinane has a molecular weight of 207.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)thiazinane is sourced from PubChem (CID 166090831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).