2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane

C18H18S2 — CID 87760421

IUPAC2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane
SMILESc1cc(-c2ccc(CC3CS3)cc2)ccc1CC1CS1
InChIInChI=1S/C18H18S2/c1-5-15(6-2-13(1)9-17-11-19-17)16-7-3-14(4-8-16)10-18-12-20-18/h1-8,17-18H,9-12H2
InChIKeyJWUQJGVFIIJHHA-UHFFFAOYSA-N
MW298.48 g/mol
LogP4.67
Rot. Bonds5

About 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane

2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane (PubChem CID 87760421) has the molecular formula C18H18S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane.

Molecular Properties

Compound Name2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane
PubChem CID87760421
Molecular FormulaC18H18S2
Molecular Weight298.48 g/mol
Exact Mass298.08
IUPAC Name2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane
SMILESc1cc(-c2ccc(CC3CS3)cc2)ccc1CC1CS1
InChIInChI=1S/C18H18S2/c1-5-15(6-2-13(1)9-17-11-19-17)16-7-3-14(4-8-16)10-18-12-20-18/h1-8,17-18H,9-12H2
InChIKeyJWUQJGVFIIJHHA-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane?
The IUPAC name of 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane (CID 87760421) is 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane.
What is the SMILES notation for 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane?
The canonical SMILES for 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane is c1cc(-c2ccc(CC3CS3)cc2)ccc1CC1CS1.
What is the InChIKey of 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane?
The InChIKey is JWUQJGVFIIJHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S2/c1-5-15(6-2-13(1)9-17-11-19-17)16-7-3-14(4-8-16)10-18-12-20-18/h1-8,17-18H,9-12H2.
What are the key properties of 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane?
2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane has a molecular weight of 298.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(thiiran-2-ylmethyl)phenyl]phenyl]methyl]thiirane is sourced from PubChem (CID 87760421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).