2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane

C17H18O3S2 — CID 54592381

IUPAC2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
SMILESCC1(C)SC1CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O3S2/c1-17(2)16(21-17)12-22(18,19)15-10-8-14(9-11-15)20-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyDRTODLUVQQWLLX-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.15
Rot. Bonds5

About 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane

2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane (PubChem CID 54592381) has the molecular formula C17H18O3S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
PubChem CID54592381
Molecular FormulaC17H18O3S2
Molecular Weight334.46 g/mol
Exact Mass334.07
IUPAC Name2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
SMILESCC1(C)SC1CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O3S2/c1-17(2)16(21-17)12-22(18,19)15-10-8-14(9-11-15)20-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyDRTODLUVQQWLLX-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.15
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 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane?
The IUPAC name of 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane (CID 54592381) is 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane.
What is the SMILES notation for 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane?
The canonical SMILES for 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane is CC1(C)SC1CS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane?
The InChIKey is DRTODLUVQQWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S2/c1-17(2)16(21-17)12-22(18,19)15-10-8-14(9-11-15)20-13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane?
2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane has a molecular weight of 334.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-phenoxyphenyl)sulfonylmethyl]thiirane is sourced from PubChem (CID 54592381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).