cyclohexa-1,3-diene-1-thiol

C6H8S — CID 20553355

IUPACcyclohexa-1,3-diene-1-thiol
SMILESSC1=CC=CCC1
InChIInChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-2,4,7H,3,5H2
InChIKeyKGQKDKSOWFCSNR-UHFFFAOYSA-N
MW112.20 g/mol
LogP2.15
Rot. Bonds

About cyclohexa-1,3-diene-1-thiol

cyclohexa-1,3-diene-1-thiol (PubChem CID 20553355) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-thiol
PubChem CID20553355
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Namecyclohexa-1,3-diene-1-thiol
SMILESSC1=CC=CCC1
InChIInChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-2,4,7H,3,5H2
InChIKeyKGQKDKSOWFCSNR-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-thiol?
The IUPAC name of cyclohexa-1,3-diene-1-thiol (CID 20553355) is cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for cyclohexa-1,3-diene-1-thiol is SC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-diene-1-thiol?
The InChIKey is KGQKDKSOWFCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-2,4,7H,3,5H2.
What are the key properties of cyclohexa-1,3-diene-1-thiol?
cyclohexa-1,3-diene-1-thiol has a molecular weight of 112.20 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 20553355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).