cyclohexa-2,4-diene-1-thiol

C6H8S — CID 18734712

IUPACcyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1
InChIInChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-4,6-7H,5H2
InChIKeyUZBXYJKOCGAANU-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.80
Rot. Bonds

About cyclohexa-2,4-diene-1-thiol

cyclohexa-2,4-diene-1-thiol (PubChem CID 18734712) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1-thiol
PubChem CID18734712
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Namecyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1
InChIInChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-4,6-7H,5H2
InChIKeyUZBXYJKOCGAANU-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiocyclohexadiene
CID 20553355
Cyclohex-2-en-1-thiol
CID 21916868
Cyclohex-3-ene-1-thiol
CID 53767965
Mercaptomethylene benzene
CID 85879997
Allylidenedithiane
CID 129796564
(2-Fluorocyclohexa-1,3-dien-1-yl)methanethiol
CID 88283395
(4-Fluorocyclohexa-1,5-dien-1-yl)methanethiol
CID 88562313
(4-Fluorocyclohexa-2,4-dien-1-yl)methanethiol
CID 156081331
(E)-[(6E)-6-(sulfanylmethylidene)cyclohexa-2,4-dien-1-ylidene]methanethiol
CID 169409278
(1S)-cyclohex-2-ene-1-thiol
CID 11116028
Cyclopenta-2,4-diene-1-thiol
CID 11986733
Cyclopenta-1,3-dien-1-ylmethanethiol
CID 12576233

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1-thiol?
The IUPAC name of cyclohexa-2,4-diene-1-thiol (CID 18734712) is cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for cyclohexa-2,4-diene-1-thiol is SC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-diene-1-thiol?
The InChIKey is UZBXYJKOCGAANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c7-6-4-2-1-3-5-6/h1-4,6-7H,5H2.
What are the key properties of cyclohexa-2,4-diene-1-thiol?
cyclohexa-2,4-diene-1-thiol has a molecular weight of 112.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 18734712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).