4,5-dihydrothiepin-4-ol

C6H8OS — CID 13407583

IUPAC4,5-dihydrothiepin-4-ol
SMILESOC1C=CSC=CC1
InChIInChI=1S/C6H8OS/c7-6-2-1-4-8-5-3-6/h1,3-7H,2H2
InChIKeyQPMNGQXSYNGADJ-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.51
Rot. Bonds

About 4,5-dihydrothiepin-4-ol

4,5-dihydrothiepin-4-ol (PubChem CID 13407583) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 4,5-dihydrothiepin-4-ol.

Molecular Properties

Compound Name4,5-dihydrothiepin-4-ol
PubChem CID13407583
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name4,5-dihydrothiepin-4-ol
SMILESOC1C=CSC=CC1
InChIInChI=1S/C6H8OS/c7-6-2-1-4-8-5-3-6/h1,3-7H,2H2
InChIKeyQPMNGQXSYNGADJ-UHFFFAOYSA-N
XLogP1.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrothiepin-4-ol?
The IUPAC name of 4,5-dihydrothiepin-4-ol (CID 13407583) is 4,5-dihydrothiepin-4-ol.
What is the SMILES notation for 4,5-dihydrothiepin-4-ol?
The canonical SMILES for 4,5-dihydrothiepin-4-ol is OC1C=CSC=CC1.
What is the InChIKey of 4,5-dihydrothiepin-4-ol?
The InChIKey is QPMNGQXSYNGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c7-6-2-1-4-8-5-3-6/h1,3-7H,2H2.
What are the key properties of 4,5-dihydrothiepin-4-ol?
4,5-dihydrothiepin-4-ol has a molecular weight of 128.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrothiepin-4-ol is sourced from PubChem (CID 13407583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).