3-cyclohexyl-4-ethyl-3H-dithiole

C11H18S2 — CID 87122512

IUPAC3-cyclohexyl-4-ethyl-3H-dithiole
SMILESCCC1=CSSC1C1CCCCC1
InChIInChI=1S/C11H18S2/c1-2-9-8-12-13-11(9)10-6-4-3-5-7-10/h8,10-11H,2-7H2,1H3
InChIKeyVWTLYICOOPRVHY-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.62
Rot. Bonds2

About 3-cyclohexyl-4-ethyl-3H-dithiole

3-cyclohexyl-4-ethyl-3H-dithiole (PubChem CID 87122512) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-ethyl-3H-dithiole.

Molecular Properties

Compound Name3-cyclohexyl-4-ethyl-3H-dithiole
PubChem CID87122512
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name3-cyclohexyl-4-ethyl-3H-dithiole
SMILESCCC1=CSSC1C1CCCCC1
InChIInChI=1S/C11H18S2/c1-2-9-8-12-13-11(9)10-6-4-3-5-7-10/h8,10-11H,2-7H2,1H3
InChIKeyVWTLYICOOPRVHY-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-ethyl-3H-dithiole?
The IUPAC name of 3-cyclohexyl-4-ethyl-3H-dithiole (CID 87122512) is 3-cyclohexyl-4-ethyl-3H-dithiole.
What is the SMILES notation for 3-cyclohexyl-4-ethyl-3H-dithiole?
The canonical SMILES for 3-cyclohexyl-4-ethyl-3H-dithiole is CCC1=CSSC1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-ethyl-3H-dithiole?
The InChIKey is VWTLYICOOPRVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-2-9-8-12-13-11(9)10-6-4-3-5-7-10/h8,10-11H,2-7H2,1H3.
What are the key properties of 3-cyclohexyl-4-ethyl-3H-dithiole?
3-cyclohexyl-4-ethyl-3H-dithiole has a molecular weight of 214.40 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-ethyl-3H-dithiole is sourced from PubChem (CID 87122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).