(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide

C22H26O3S — CID 59901470

IUPAC(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C2(c3ccccc3)OC21
InChIInChI=1S/C22H26O3S/c1-3-5-15-21(4-2)16-26(23,24)19-14-10-9-13-18(19)22(20(21)25-22)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,21-,22?/m1/s1
InChIKeyGFHNJWQKTGFOOA-ATKRNPRHSA-N
MW370.51 g/mol
LogP4.70
Rot. Bonds5

About (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide

(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide (PubChem CID 59901470) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide.

Molecular Properties

Compound Name(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
PubChem CID59901470
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C2(c3ccccc3)OC21
InChIInChI=1S/C22H26O3S/c1-3-5-15-21(4-2)16-26(23,24)19-14-10-9-13-18(19)22(20(21)25-22)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,21-,22?/m1/s1
InChIKeyGFHNJWQKTGFOOA-ATKRNPRHSA-N
XLogP4.70
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11623059
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2-(Benzenesulfonyl)-2-ethyl-3-phenyloxirane
CID 14272471
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
CID 11450404
(2R,3R)-2-(benzenesulfonyl)-3-phenyloxirane
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(2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
CID 11758898
3-(Benzenesulfinyl)-2,2-diphenyloxirane
CID 12485663
[2-(Benzenesulfonyl)-1-methoxyethyl]benzene
CID 13207464
2-(Benzenesulfonyl)-6-phenyloxane
CID 14120572
(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxirane
CID 14385182
(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane
CID 14385184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The IUPAC name of (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide (CID 59901470) is (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide.
What is the SMILES notation for (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The canonical SMILES for (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2C2(c3ccccc3)OC21.
What is the InChIKey of (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The InChIKey is GFHNJWQKTGFOOA-ATKRNPRHSA-N. The full InChI is InChI=1S/C22H26O3S/c1-3-5-15-21(4-2)16-26(23,24)19-14-10-9-13-18(19)22(20(21)25-22)17-11-7-6-8-12-17/h6-14,20H,3-5,15-16H2,1-2H3/t20?,21-,22?/m1/s1.
What are the key properties of (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
(2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide has a molecular weight of 370.51 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-2-ethyl-8b-phenyl-1a,3-dihydro-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide is sourced from PubChem (CID 59901470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).