2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane

C14H18OS3 — CID 23061466

IUPAC2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane
SMILESc1cc(CSCC2CO2)cc(CSCC2CS2)c1
InChIInChI=1S/C14H18OS3/c1-2-11(6-16-8-13-5-15-13)4-12(3-1)7-17-9-14-10-18-14/h1-4,13-14H,5-10H2
InChIKeyYKUCOBCGDLLAQD-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.67
Rot. Bonds8

About 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane

2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane (PubChem CID 23061466) has the molecular formula C14H18OS3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane
PubChem CID23061466
Molecular FormulaC14H18OS3
Molecular Weight298.50 g/mol
Exact Mass298.05
IUPAC Name2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane
SMILESc1cc(CSCC2CO2)cc(CSCC2CS2)c1
InChIInChI=1S/C14H18OS3/c1-2-11(6-16-8-13-5-15-13)4-12(3-1)7-17-9-14-10-18-14/h1-4,13-14H,5-10H2
InChIKeyYKUCOBCGDLLAQD-UHFFFAOYSA-N
XLogP3.67
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane?
The IUPAC name of 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane (CID 23061466) is 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane.
What is the SMILES notation for 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane?
The canonical SMILES for 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane is c1cc(CSCC2CO2)cc(CSCC2CS2)c1.
What is the InChIKey of 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane?
The InChIKey is YKUCOBCGDLLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS3/c1-2-11(6-16-8-13-5-15-13)4-12(3-1)7-17-9-14-10-18-14/h1-4,13-14H,5-10H2.
What are the key properties of 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane?
2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane has a molecular weight of 298.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(thiiran-2-ylmethylsulfanylmethyl)phenyl]methylsulfanylmethyl]oxirane is sourced from PubChem (CID 23061466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).