2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane

C18H20O4S2 — CID 70684365

IUPAC2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20O4S2/c1-13(2)21-14-3-5-15(6-4-14)22-16-7-9-18(10-8-16)24(19,20)12-17-11-23-17/h3-10,13,17H,11-12H2,1-2H3
InChIKeyGPZUWAHQDYJABE-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.16
Rot. Bonds7

About 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane

2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane (PubChem CID 70684365) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane.

Molecular Properties

Compound Name2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
PubChem CID70684365
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Name2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20O4S2/c1-13(2)21-14-3-5-15(6-4-14)22-16-7-9-18(10-8-16)24(19,20)12-17-11-23-17/h3-10,13,17H,11-12H2,1-2H3
InChIKeyGPZUWAHQDYJABE-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 89418675
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
4-(4-propan-2-yloxyphenoxy)benzenesulfonyl chloride
CID 16740705
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
CID 125475273
2-(benzenesulfonylmethyl)thiirane
CID 15921047
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
CID 54757405
1-(4-propan-2-yloxyphenyl)-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 148598428
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 161152809

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane?
The IUPAC name of 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane (CID 70684365) is 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane.
What is the SMILES notation for 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane?
The canonical SMILES for 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane is CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane?
The InChIKey is GPZUWAHQDYJABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S2/c1-13(2)21-14-3-5-15(6-4-14)22-16-7-9-18(10-8-16)24(19,20)12-17-11-23-17/h3-10,13,17H,11-12H2,1-2H3.
What are the key properties of 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane?
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane has a molecular weight of 364.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane is sourced from PubChem (CID 70684365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).