2-hydroxycyclohexa-2,4-diene-1-thione

C6H6OS — CID 20538861

IUPAC2-hydroxycyclohexa-2,4-diene-1-thione
SMILESOC1=CC=CCC1=S
InChIInChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-3,7H,4H2
InChIKeyPSWHTQLBILHFTB-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.76
Rot. Bonds

About 2-hydroxycyclohexa-2,4-diene-1-thione

2-hydroxycyclohexa-2,4-diene-1-thione (PubChem CID 20538861) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 2-hydroxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-hydroxycyclohexa-2,4-diene-1-thione
PubChem CID20538861
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name2-hydroxycyclohexa-2,4-diene-1-thione
SMILESOC1=CC=CCC1=S
InChIInChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-3,7H,4H2
InChIKeyPSWHTQLBILHFTB-UHFFFAOYSA-N
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-hydroxycyclohexa-2,4-diene-1-thione (CID 20538861) is 2-hydroxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-hydroxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-hydroxycyclohexa-2,4-diene-1-thione is OC1=CC=CCC1=S.
What is the InChIKey of 2-hydroxycyclohexa-2,4-diene-1-thione?
The InChIKey is PSWHTQLBILHFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-3,7H,4H2.
What are the key properties of 2-hydroxycyclohexa-2,4-diene-1-thione?
2-hydroxycyclohexa-2,4-diene-1-thione has a molecular weight of 126.18 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 20538861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).