3-(dithietan-3-ylmethyl)dithietane

C5H8S4 — CID 18410063

IUPAC3-(dithietan-3-ylmethyl)dithietane
SMILESC1SSC1CC1CSS1
InChIInChI=1S/C5H8S4/c1(4-2-6-8-4)5-3-7-9-5/h4-5H,1-3H2
InChIKeyYJMCMBKFUJHMOJ-UHFFFAOYSA-N
MW196.39 g/mol
LogP2.90
Rot. Bonds2

About 3-(dithietan-3-ylmethyl)dithietane

3-(dithietan-3-ylmethyl)dithietane (PubChem CID 18410063) has the molecular formula C5H8S4 and a molecular weight of 196.39 g/mol. Its IUPAC name is 3-(dithietan-3-ylmethyl)dithietane.

Molecular Properties

Compound Name3-(dithietan-3-ylmethyl)dithietane
PubChem CID18410063
Molecular FormulaC5H8S4
Molecular Weight196.39 g/mol
Exact Mass195.95
IUPAC Name3-(dithietan-3-ylmethyl)dithietane
SMILESC1SSC1CC1CSS1
InChIInChI=1S/C5H8S4/c1(4-2-6-8-4)5-3-7-9-5/h4-5H,1-3H2
InChIKeyYJMCMBKFUJHMOJ-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dithietan-3-ylmethyl)dithietane?
The IUPAC name of 3-(dithietan-3-ylmethyl)dithietane (CID 18410063) is 3-(dithietan-3-ylmethyl)dithietane.
What is the SMILES notation for 3-(dithietan-3-ylmethyl)dithietane?
The canonical SMILES for 3-(dithietan-3-ylmethyl)dithietane is C1SSC1CC1CSS1.
What is the InChIKey of 3-(dithietan-3-ylmethyl)dithietane?
The InChIKey is YJMCMBKFUJHMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8S4/c1(4-2-6-8-4)5-3-7-9-5/h4-5H,1-3H2.
What are the key properties of 3-(dithietan-3-ylmethyl)dithietane?
3-(dithietan-3-ylmethyl)dithietane has a molecular weight of 196.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dithietan-3-ylmethyl)dithietane is sourced from PubChem (CID 18410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).