1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole

C11H18N2OS — CID 97328435

IUPAC1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole
SMILESc1cn(CCSC[C@H]2CCCOC2)cn1
InChIInChI=1S/C11H18N2OS/c1-2-11(8-14-6-1)9-15-7-5-13-4-3-12-10-13/h3-4,10-11H,1-2,5-9H2/t11-/m0/s1
InChIKeyUCLJSICTVKOPNM-NSHDSACASA-N
MW226.34 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole

1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole (PubChem CID 97328435) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole
PubChem CID97328435
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole
SMILESc1cn(CCSC[C@H]2CCCOC2)cn1
InChIInChI=1S/C11H18N2OS/c1-2-11(8-14-6-1)9-15-7-5-13-4-3-12-10-13/h3-4,10-11H,1-2,5-9H2/t11-/m0/s1
InChIKeyUCLJSICTVKOPNM-NSHDSACASA-N
XLogP2.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole 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 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole (CID 97328435) is 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole is c1cn(CCSC[C@H]2CCCOC2)cn1.
What is the InChIKey of 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole?
The InChIKey is UCLJSICTVKOPNM-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-11(8-14-6-1)9-15-7-5-13-4-3-12-10-13/h3-4,10-11H,1-2,5-9H2/t11-/m0/s1.
What are the key properties of 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole?
1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole has a molecular weight of 226.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3S)-oxan-3-yl]methylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 97328435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).