3-ethylsulfanyl-1,2,4-trithiane

C5H10S4 — CID 6429001

IUPAC3-ethylsulfanyl-1,2,4-trithiane
SMILESCCSC1SCCSS1
InChIInChI=1S/C5H10S4/c1-2-6-5-7-3-4-8-9-5/h5H,2-4H2,1H3
InChIKeyKIBXTVJUTYQFGB-UHFFFAOYSA-N
MW198.40 g/mol
LogP3.15
Rot. Bonds2

About 3-ethylsulfanyl-1,2,4-trithiane

3-ethylsulfanyl-1,2,4-trithiane (PubChem CID 6429001) has the molecular formula C5H10S4 and a molecular weight of 198.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-1,2,4-trithiane.

Molecular Properties

Compound Name3-ethylsulfanyl-1,2,4-trithiane
PubChem CID6429001
Molecular FormulaC5H10S4
Molecular Weight198.40 g/mol
Exact Mass197.97
IUPAC Name3-ethylsulfanyl-1,2,4-trithiane
SMILESCCSC1SCCSS1
InChIInChI=1S/C5H10S4/c1-2-6-5-7-3-4-8-9-5/h5H,2-4H2,1H3
InChIKeyKIBXTVJUTYQFGB-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.40
LogP ≤ 53.15
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-ethylsulfanyl-1,2,4-trithiane?
The IUPAC name of 3-ethylsulfanyl-1,2,4-trithiane (CID 6429001) is 3-ethylsulfanyl-1,2,4-trithiane.
What is the SMILES notation for 3-ethylsulfanyl-1,2,4-trithiane?
The canonical SMILES for 3-ethylsulfanyl-1,2,4-trithiane is CCSC1SCCSS1.
What is the InChIKey of 3-ethylsulfanyl-1,2,4-trithiane?
The InChIKey is KIBXTVJUTYQFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S4/c1-2-6-5-7-3-4-8-9-5/h5H,2-4H2,1H3.
What are the key properties of 3-ethylsulfanyl-1,2,4-trithiane?
3-ethylsulfanyl-1,2,4-trithiane has a molecular weight of 198.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1,2,4-trithiane is sourced from PubChem (CID 6429001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).