1-thiopyran-1-ylcyclohex-2-ene-1,4-diol

C11H14O2S — CID 173228505

IUPAC1-thiopyran-1-ylcyclohex-2-ene-1,4-diol
SMILESOC1C=CC(O)(S2=CC=CC=C2)CC1
InChIInChI=1S/C11H14O2S/c12-10-4-6-11(13,7-5-10)14-8-2-1-3-9-14/h1-4,6,8-10,12-13H,5,7H2
InChIKeyADRCKZZZPHZXEE-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.54
Rot. Bonds1

About 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol

1-thiopyran-1-ylcyclohex-2-ene-1,4-diol (PubChem CID 173228505) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name1-thiopyran-1-ylcyclohex-2-ene-1,4-diol
PubChem CID173228505
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-thiopyran-1-ylcyclohex-2-ene-1,4-diol
SMILESOC1C=CC(O)(S2=CC=CC=C2)CC1
InChIInChI=1S/C11H14O2S/c12-10-4-6-11(13,7-5-10)14-8-2-1-3-9-14/h1-4,6,8-10,12-13H,5,7H2
InChIKeyADRCKZZZPHZXEE-UHFFFAOYSA-N
XLogP1.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol?
The IUPAC name of 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol (CID 173228505) is 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol is OC1C=CC(O)(S2=CC=CC=C2)CC1.
What is the InChIKey of 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol?
The InChIKey is ADRCKZZZPHZXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c12-10-4-6-11(13,7-5-10)14-8-2-1-3-9-14/h1-4,6,8-10,12-13H,5,7H2.
What are the key properties of 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol?
1-thiopyran-1-ylcyclohex-2-ene-1,4-diol has a molecular weight of 210.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiopyran-1-ylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 173228505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).