3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane

C12H14S5 — CID 23061492

IUPAC3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane
SMILESc1cc(SCC2CSS2)ccc1SCC1CS1
InChIInChI=1S/C12H14S5/c1-3-10(14-7-12-8-16-17-12)4-2-9(1)13-5-11-6-15-11/h1-4,11-12H,5-8H2
InChIKeyIZPOFIKBPBQOOF-UHFFFAOYSA-N
MW318.58 g/mol
LogP4.75
Rot. Bonds6

About 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane

3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane (PubChem CID 23061492) has the molecular formula C12H14S5 and a molecular weight of 318.58 g/mol. Its IUPAC name is 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane.

Molecular Properties

Compound Name3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane
PubChem CID23061492
Molecular FormulaC12H14S5
Molecular Weight318.58 g/mol
Exact Mass317.97
IUPAC Name3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane
SMILESc1cc(SCC2CSS2)ccc1SCC1CS1
InChIInChI=1S/C12H14S5/c1-3-10(14-7-12-8-16-17-12)4-2-9(1)13-5-11-6-15-11/h1-4,11-12H,5-8H2
InChIKeyIZPOFIKBPBQOOF-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane?
The IUPAC name of 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane (CID 23061492) is 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane.
What is the SMILES notation for 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane?
The canonical SMILES for 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane is c1cc(SCC2CSS2)ccc1SCC1CS1.
What is the InChIKey of 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane?
The InChIKey is IZPOFIKBPBQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S5/c1-3-10(14-7-12-8-16-17-12)4-2-9(1)13-5-11-6-15-11/h1-4,11-12H,5-8H2.
What are the key properties of 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane?
3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane has a molecular weight of 318.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(thiiran-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]dithietane is sourced from PubChem (CID 23061492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).