cyclohex-3-ene-1-carbothialdehyde

C7H10S — CID 19860513

IUPACcyclohex-3-ene-1-carbothialdehyde
SMILESS=CC1CC=CCC1
InChIInChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
InChIKeyRINIGPZUEJXKHX-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.34
Rot. Bonds1

About cyclohex-3-ene-1-carbothialdehyde

cyclohex-3-ene-1-carbothialdehyde (PubChem CID 19860513) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is cyclohex-3-ene-1-carbothialdehyde.

Molecular Properties

Compound Namecyclohex-3-ene-1-carbothialdehyde
PubChem CID19860513
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Namecyclohex-3-ene-1-carbothialdehyde
SMILESS=CC1CC=CCC1
InChIInChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
InChIKeyRINIGPZUEJXKHX-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Cyclohex-3-en-1-yl)methanethiol
CID 12299207
3-(b-Mercaptoethyl)cyclohexene
CID 14172617
3-Vinyl-1,2-dithiocyclohex-4-ene
CID 129724298
3-Vinyl-1,2-dithiocyclohex-5-ene
CID 129847992
(4-Fluorocyclohex-3-en-1-yl)methanethiol
CID 88283383
(2-Fluorocyclohex-3-en-1-yl)methanethiol
CID 88283761
5-Methylcyclohex-2-ene-1-thione
CID 17904023
3-Cyclohexa-2,4-dien-1-ylpropanethial
CID 54022306
2-Cyclohexa-2,4-dien-1-ylethanethial
CID 54501324
Cyclohex-5-ene-1,2,4-tricarbothialdehyde
CID 57034876
(Cyclohex-2-en-1-yl)methanethiol
CID 57143466
2-Cyclopent-2-en-1-ylethanethiol
CID 86024729

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-ene-1-carbothialdehyde?
The IUPAC name of cyclohex-3-ene-1-carbothialdehyde (CID 19860513) is cyclohex-3-ene-1-carbothialdehyde.
What is the SMILES notation for cyclohex-3-ene-1-carbothialdehyde?
The canonical SMILES for cyclohex-3-ene-1-carbothialdehyde is S=CC1CC=CCC1.
What is the InChIKey of cyclohex-3-ene-1-carbothialdehyde?
The InChIKey is RINIGPZUEJXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2.
What are the key properties of cyclohex-3-ene-1-carbothialdehyde?
cyclohex-3-ene-1-carbothialdehyde has a molecular weight of 126.22 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-ene-1-carbothialdehyde is sourced from PubChem (CID 19860513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).