cyclohexene-1-carbothialdehyde

C7H10S — CID 54370142

IUPACcyclohexene-1-carbothialdehyde
SMILESS=CC1=CCCCC1
InChIInChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h4,6H,1-3,5H2
InChIKeyPKJDPCLIPYABIO-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.49
Rot. Bonds1

About cyclohexene-1-carbothialdehyde

cyclohexene-1-carbothialdehyde (PubChem CID 54370142) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is cyclohexene-1-carbothialdehyde.

Molecular Properties

Compound Namecyclohexene-1-carbothialdehyde
PubChem CID54370142
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Namecyclohexene-1-carbothialdehyde
SMILESS=CC1=CCCCC1
InChIInChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h4,6H,1-3,5H2
InChIKeyPKJDPCLIPYABIO-UHFFFAOYSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexene-1-carbothialdehyde?
The IUPAC name of cyclohexene-1-carbothialdehyde (CID 54370142) is cyclohexene-1-carbothialdehyde.
What is the SMILES notation for cyclohexene-1-carbothialdehyde?
The canonical SMILES for cyclohexene-1-carbothialdehyde is S=CC1=CCCCC1.
What is the InChIKey of cyclohexene-1-carbothialdehyde?
The InChIKey is PKJDPCLIPYABIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h4,6H,1-3,5H2.
What are the key properties of cyclohexene-1-carbothialdehyde?
cyclohexene-1-carbothialdehyde has a molecular weight of 126.22 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-carbothialdehyde is sourced from PubChem (CID 54370142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).