oxepane-2-thione

C6H10OS — CID 10261116

IUPACoxepane-2-thione
SMILESS=C1CCCCCO1
InChIInChI=1S/C6H10OS/c8-6-4-2-1-3-5-7-6/h1-5H2
InChIKeyRKBCBHLHIGNVMF-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.90
Rot. Bonds

About oxepane-2-thione

oxepane-2-thione (PubChem CID 10261116) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is oxepane-2-thione.

Molecular Properties

Compound Nameoxepane-2-thione
PubChem CID10261116
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Nameoxepane-2-thione
SMILESS=C1CCCCCO1
InChIInChI=1S/C6H10OS/c8-6-4-2-1-3-5-7-6/h1-5H2
InChIKeyRKBCBHLHIGNVMF-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze oxepane-2-thione 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 oxepane-2-thione?
The IUPAC name of oxepane-2-thione (CID 10261116) is oxepane-2-thione.
What is the SMILES notation for oxepane-2-thione?
The canonical SMILES for oxepane-2-thione is S=C1CCCCCO1.
What is the InChIKey of oxepane-2-thione?
The InChIKey is RKBCBHLHIGNVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c8-6-4-2-1-3-5-7-6/h1-5H2.
What are the key properties of oxepane-2-thione?
oxepane-2-thione has a molecular weight of 130.21 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-2-thione is sourced from PubChem (CID 10261116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).