3-cyclohexyl-3H-dithiole

C9H14S2 — CID 154138104

IUPAC3-cyclohexyl-3H-dithiole
SMILESC1=CC(C2CCCCC2)SS1
InChIInChI=1S/C9H14S2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h6-9H,1-5H2
InChIKeyMNTJDRVAGYKITN-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.84
Rot. Bonds1

About 3-cyclohexyl-3H-dithiole

3-cyclohexyl-3H-dithiole (PubChem CID 154138104) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-cyclohexyl-3H-dithiole.

Molecular Properties

Compound Name3-cyclohexyl-3H-dithiole
PubChem CID154138104
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name3-cyclohexyl-3H-dithiole
SMILESC1=CC(C2CCCCC2)SS1
InChIInChI=1S/C9H14S2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h6-9H,1-5H2
InChIKeyMNTJDRVAGYKITN-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-cyclohexylprop-1-enyl]-pentafluoro-lambda6-sulfane
CID 102257372
2-Allylcyclohexanethiol
CID 12396254
3,3-Dicyclohexyldithiole
CID 20491528
3-(1-ethylcyclohexyl)-3H-dithiole
CID 21972074
3-(1-ethenylcyclohexyl)-3H-dithiole
CID 22728351
6-(Cyclohexylmethyl)pentathiepine
CID 57031745
1-Cyclohexylethene-1,2-dithiol
CID 72542979
3-cyclohexyl-4-ethyl-3H-dithiole
CID 87122512
3-cyclohexyl-4-ethenyl-3H-dithiole
CID 87122566
3-(1-methylcyclohexyl)-3H-dithiole
CID 87392350
3-cyclohexyl-4-methyl-3H-dithiole
CID 87392351
3H-dithiole;ethylcyclohexane
CID 88374339

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3H-dithiole?
The IUPAC name of 3-cyclohexyl-3H-dithiole (CID 154138104) is 3-cyclohexyl-3H-dithiole.
What is the SMILES notation for 3-cyclohexyl-3H-dithiole?
The canonical SMILES for 3-cyclohexyl-3H-dithiole is C1=CC(C2CCCCC2)SS1.
What is the InChIKey of 3-cyclohexyl-3H-dithiole?
The InChIKey is MNTJDRVAGYKITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h6-9H,1-5H2.
What are the key properties of 3-cyclohexyl-3H-dithiole?
3-cyclohexyl-3H-dithiole has a molecular weight of 186.34 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3H-dithiole is sourced from PubChem (CID 154138104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).