2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane

C18H20O3S2 — CID 15942100

IUPAC2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane
SMILESCS(=O)(=O)C(Cc1ccc(Oc2ccccc2)cc1)CC1CS1
InChIInChI=1S/C18H20O3S2/c1-23(19,20)18(12-17-13-22-17)11-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3
InChIKeyWJHGMKHKHLJYNV-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.94
Rot. Bonds7

About 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane

2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane (PubChem CID 15942100) has the molecular formula C18H20O3S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane.

Molecular Properties

Compound Name2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane
PubChem CID15942100
Molecular FormulaC18H20O3S2
Molecular Weight348.49 g/mol
Exact Mass348.09
IUPAC Name2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane
SMILESCS(=O)(=O)C(Cc1ccc(Oc2ccccc2)cc1)CC1CS1
InChIInChI=1S/C18H20O3S2/c1-23(19,20)18(12-17-13-22-17)11-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3
InChIKeyWJHGMKHKHLJYNV-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.94
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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Related Compounds

1-(2-methylpropyl)-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
CID 139568524
2-[(4-phenoxyphenyl)sulfanylmethyl]thiirane
CID 143334698
2-[(4-phenoxyphenyl)sulfinylmethyl]thiirane
CID 44513269
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966
1-(2-methylhex-3-ynyl)-4-phenoxybenzene
CID 83938992
2-(4-phenoxyphenyl)ethane-1,1-diol
CID 20703819
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[2-(4-phenoxyphenyl)sulfonylpropan-2-yl]thiirane
CID 44513270
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435
ethane;1-phenoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 143793194
[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
CID 22293053

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane?
The IUPAC name of 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane (CID 15942100) is 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane.
What is the SMILES notation for 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane?
The canonical SMILES for 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane is CS(=O)(=O)C(Cc1ccc(Oc2ccccc2)cc1)CC1CS1.
What is the InChIKey of 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane?
The InChIKey is WJHGMKHKHLJYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S2/c1-23(19,20)18(12-17-13-22-17)11-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3.
What are the key properties of 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane?
2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane has a molecular weight of 348.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfonyl-3-(4-phenoxyphenyl)propyl]thiirane is sourced from PubChem (CID 15942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).