4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole

C13H22S2 — CID 87477033

IUPAC4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole
SMILESC1CCCCCC2=C(CCCC1)CSS2
InChIInChI=1S/C13H22S2/c1-2-4-6-8-10-13-12(11-14-15-13)9-7-5-3-1/h1-11H2
InChIKeyRPBLBZKVIZQBSW-UHFFFAOYSA-N
MW242.45 g/mol
LogP5.55
Rot. Bonds

About 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole

4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole (PubChem CID 87477033) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole.

Molecular Properties

Compound Name4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole
PubChem CID87477033
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole
SMILESC1CCCCCC2=C(CCCC1)CSS2
InChIInChI=1S/C13H22S2/c1-2-4-6-8-10-13-12(11-14-15-13)9-7-5-3-1/h1-11H2
InChIKeyRPBLBZKVIZQBSW-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.45
LogP ≤ 55.55
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 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole?
The IUPAC name of 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole (CID 87477033) is 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole.
What is the SMILES notation for 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole?
The canonical SMILES for 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole is C1CCCCCC2=C(CCCC1)CSS2.
What is the InChIKey of 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole?
The InChIKey is RPBLBZKVIZQBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S2/c1-2-4-6-8-10-13-12(11-14-15-13)9-7-5-3-1/h1-11H2.
What are the key properties of 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole?
4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole has a molecular weight of 242.45 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[c]dithiole is sourced from PubChem (CID 87477033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).