2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane

C16H16O3S3 — CID 53350124

IUPAC2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H16O3S3/c1-20-14-6-2-12(3-7-14)19-13-4-8-16(9-5-13)22(17,18)11-15-10-21-15/h2-9,15H,10-11H2,1H3
InChIKeyGQVKATBKLCQOSJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.09
Rot. Bonds6

About 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane

2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane (PubChem CID 53350124) has the molecular formula C16H16O3S3 and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane.

Molecular Properties

Compound Name2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
PubChem CID53350124
Molecular FormulaC16H16O3S3
Molecular Weight352.50 g/mol
Exact Mass352.03
IUPAC Name2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H16O3S3/c1-20-14-6-2-12(3-7-14)19-13-4-8-16(9-5-13)22(17,18)11-15-10-21-15/h2-9,15H,10-11H2,1H3
InChIKeyGQVKATBKLCQOSJ-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.09
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-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
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
(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
(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
ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
CID 145049440
2-[(4-phenoxyphenyl)sulfanylmethyl]thiirane
CID 143334698
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane?
The IUPAC name of 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane (CID 53350124) is 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane.
What is the SMILES notation for 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane?
The canonical SMILES for 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane is CSc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane?
The InChIKey is GQVKATBKLCQOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S3/c1-20-14-6-2-12(3-7-14)19-13-4-8-16(9-5-13)22(17,18)11-15-10-21-15/h2-9,15H,10-11H2,1H3.
What are the key properties of 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane?
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane has a molecular weight of 352.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane is sourced from PubChem (CID 53350124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).