4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole

C11H18S2 — CID 87475229

IUPAC4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole
SMILESC1CCCCC2=C(CCC1)CSS2
InChIInChI=1S/C11H18S2/c1-2-4-6-8-11-10(7-5-3-1)9-12-13-11/h1-9H2
InChIKeyMXOROZCOWAWTKC-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.77
Rot. Bonds

About 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole

4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole (PubChem CID 87475229) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole.

Molecular Properties

Compound Name4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole
PubChem CID87475229
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole
SMILESC1CCCCC2=C(CCC1)CSS2
InChIInChI=1S/C11H18S2/c1-2-4-6-8-11-10(7-5-3-1)9-12-13-11/h1-9H2
InChIKeyMXOROZCOWAWTKC-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.77
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 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole?
The IUPAC name of 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole (CID 87475229) is 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole.
What is the SMILES notation for 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole?
The canonical SMILES for 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole is C1CCCCC2=C(CCC1)CSS2.
What is the InChIKey of 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole?
The InChIKey is MXOROZCOWAWTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-2-4-6-8-11-10(7-5-3-1)9-12-13-11/h1-9H2.
What are the key properties of 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole?
4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole has a molecular weight of 214.40 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9,10,11-octahydro-3H-cyclodeca[c]dithiole is sourced from PubChem (CID 87475229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).