(4-ethylcyclohexylidene)methanedithiol

C9H16S2 — CID 58698026

IUPAC(4-ethylcyclohexylidene)methanedithiol
SMILESCCC1CCC(=C(S)S)CC1
InChIInChI=1S/C9H16S2/c1-2-7-3-5-8(6-4-7)9(10)11/h7,10-11H,2-6H2,1H3
InChIKeyRIWWIJHXBHLGCT-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.66
Rot. Bonds1

About (4-ethylcyclohexylidene)methanedithiol

(4-ethylcyclohexylidene)methanedithiol (PubChem CID 58698026) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is (4-ethylcyclohexylidene)methanedithiol.

Molecular Properties

Compound Name(4-ethylcyclohexylidene)methanedithiol
PubChem CID58698026
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name(4-ethylcyclohexylidene)methanedithiol
SMILESCCC1CCC(=C(S)S)CC1
InChIInChI=1S/C9H16S2/c1-2-7-3-5-8(6-4-7)9(10)11/h7,10-11H,2-6H2,1H3
InChIKeyRIWWIJHXBHLGCT-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexylidene)methanedithiol?
The IUPAC name of (4-ethylcyclohexylidene)methanedithiol (CID 58698026) is (4-ethylcyclohexylidene)methanedithiol.
What is the SMILES notation for (4-ethylcyclohexylidene)methanedithiol?
The canonical SMILES for (4-ethylcyclohexylidene)methanedithiol is CCC1CCC(=C(S)S)CC1.
What is the InChIKey of (4-ethylcyclohexylidene)methanedithiol?
The InChIKey is RIWWIJHXBHLGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-2-7-3-5-8(6-4-7)9(10)11/h7,10-11H,2-6H2,1H3.
What are the key properties of (4-ethylcyclohexylidene)methanedithiol?
(4-ethylcyclohexylidene)methanedithiol has a molecular weight of 188.36 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexylidene)methanedithiol is sourced from PubChem (CID 58698026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).