(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one

C8H12O2S — CID 135139700

IUPAC(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one
SMILESCC[C@@]1(O)C=CCSCC1=O
InChIInChI=1S/C8H12O2S/c1-2-8(10)4-3-5-11-6-7(8)9/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1
InChIKeyPPPIHYAXKPAJSY-MRVPVSSYSA-N
MW172.25 g/mol
LogP1.00
Rot. Bonds1

About (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one

(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one (PubChem CID 135139700) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one.

Molecular Properties

Compound Name(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one
PubChem CID135139700
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one
SMILESCC[C@@]1(O)C=CCSCC1=O
InChIInChI=1S/C8H12O2S/c1-2-8(10)4-3-5-11-6-7(8)9/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1
InChIKeyPPPIHYAXKPAJSY-MRVPVSSYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one?
The IUPAC name of (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one (CID 135139700) is (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one.
What is the SMILES notation for (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one?
The canonical SMILES for (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one is CC[C@@]1(O)C=CCSCC1=O.
What is the InChIKey of (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one?
The InChIKey is PPPIHYAXKPAJSY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-8(10)4-3-5-11-6-7(8)9/h3-4,10H,2,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one?
(5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one has a molecular weight of 172.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-5-hydroxy-2H-thiepin-6-one is sourced from PubChem (CID 135139700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).