2-cyclohexa-1,5-dien-1-ylethanethiol

C8H12S — CID 143709620

IUPAC2-cyclohexa-1,5-dien-1-ylethanethiol
SMILESSCCC1=CCCC=C1
InChIInChI=1S/C8H12S/c9-7-6-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyTZMJAAHAOQMPGL-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.58
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-ylethanethiol

2-cyclohexa-1,5-dien-1-ylethanethiol (PubChem CID 143709620) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylethanethiol.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylethanethiol
PubChem CID143709620
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-cyclohexa-1,5-dien-1-ylethanethiol
SMILESSCCC1=CCCC=C1
InChIInChI=1S/C8H12S/c9-7-6-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyTZMJAAHAOQMPGL-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.58
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

CID 145359118
CID 145359118
2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
cyclohexa-1,5-diene-1-thiol
CID 20674922
2-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]ethanol
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CID 145255742
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
2-(2-cyclohexa-1,5-dien-1-ylethyl)piperidine
CID 142470149
3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propan-1-ol
CID 173159504
N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine
CID 144925841
4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
CID 143761015
cyclohexa-1,5-dien-1-ylmethanesulfinamide
CID 153339211
2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
CID 91165512

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylethanethiol?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylethanethiol (CID 143709620) is 2-cyclohexa-1,5-dien-1-ylethanethiol.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylethanethiol?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylethanethiol is SCCC1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylethanethiol?
The InChIKey is TZMJAAHAOQMPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c9-7-6-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylethanethiol?
2-cyclohexa-1,5-dien-1-ylethanethiol has a molecular weight of 140.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylethanethiol is sourced from PubChem (CID 143709620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).