4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one

C19H20O4S2 — CID 159095703

IUPAC4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H20O4S2/c1-14(20)2-3-15-4-6-16(7-5-15)23-17-8-10-19(11-9-17)25(21,22)13-18-12-24-18/h4-11,18H,2-3,12-13H2,1H3
InChIKeyKCQHATAVDTUCGX-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.89
Rot. Bonds8

About 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one

4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one (PubChem CID 159095703) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
PubChem CID159095703
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H20O4S2/c1-14(20)2-3-15-4-6-16(7-5-15)23-17-8-10-19(11-9-17)25(21,22)13-18-12-24-18/h4-11,18H,2-3,12-13H2,1H3
InChIKeyKCQHATAVDTUCGX-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.89
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
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 89418675
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
CID 54757405
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
CID 125475273
2-(benzenesulfonylmethyl)thiirane
CID 15921047
tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride
CID 157094757
[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
CID 71274721
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one (CID 159095703) is 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one?
The InChIKey is KCQHATAVDTUCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-14(20)2-3-15-4-6-16(7-5-15)23-17-8-10-19(11-9-17)25(21,22)13-18-12-24-18/h4-11,18H,2-3,12-13H2,1H3.
What are the key properties of 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one?
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one has a molecular weight of 376.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one is sourced from PubChem (CID 159095703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).