(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one

C8H12O2S — CID 135139693

IUPAC(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one
SMILESCC[C@@]1(O)C=CCCSC1=O
InChIInChI=1S/C8H12O2S/c1-2-8(10)5-3-4-6-11-7(8)9/h3,5,10H,2,4,6H2,1H3/t8-/m1/s1
InChIKeyMKKPMLVJEREGIV-MRVPVSSYSA-N
MW172.25 g/mol
LogP1.35
Rot. Bonds1

About (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one

(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one (PubChem CID 135139693) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one.

Molecular Properties

Compound Name(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one
PubChem CID135139693
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one
SMILESCC[C@@]1(O)C=CCCSC1=O
InChIInChI=1S/C8H12O2S/c1-2-8(10)5-3-4-6-11-7(8)9/h3,5,10H,2,4,6H2,1H3/t8-/m1/s1
InChIKeyMKKPMLVJEREGIV-MRVPVSSYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one 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 (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one?
The IUPAC name of (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one (CID 135139693) is (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one.
What is the SMILES notation for (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one?
The canonical SMILES for (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one is CC[C@@]1(O)C=CCCSC1=O.
What is the InChIKey of (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one?
The InChIKey is MKKPMLVJEREGIV-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-8(10)5-3-4-6-11-7(8)9/h3,5,10H,2,4,6H2,1H3/t8-/m1/s1.
What are the key properties of (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one?
(6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one has a molecular weight of 172.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-6-hydroxy-2,3-dihydrothiepin-7-one is sourced from PubChem (CID 135139693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).