(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide

C18H18O3S — CID 59109038

IUPAC(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
SMILESCCC1CS(=O)(=O)c2ccccc2[C@@]2(c3ccccc3)OC12
InChIInChI=1S/C18H18O3S/c1-2-13-12-22(19,20)16-11-7-6-10-15(16)18(17(13)21-18)14-8-4-3-5-9-14/h3-11,13,17H,2,12H2,1H3/t13?,17?,18-/m1/s1
InChIKeyYQZWBKFWLDMHKF-ZTUNLMCQSA-N
MW314.41 g/mol
LogP3.14
Rot. Bonds2

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

(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide (PubChem CID 59109038) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide.

Molecular Properties

Compound Name(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
PubChem CID59109038
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
SMILESCCC1CS(=O)(=O)c2ccccc2[C@@]2(c3ccccc3)OC12
InChIInChI=1S/C18H18O3S/c1-2-13-12-22(19,20)16-11-7-6-10-15(16)18(17(13)21-18)14-8-4-3-5-9-14/h3-11,13,17H,2,12H2,1H3/t13?,17?,18-/m1/s1
InChIKeyYQZWBKFWLDMHKF-ZTUNLMCQSA-N
XLogP3.14
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The IUPAC name of (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide (CID 59109038) is (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide.
What is the SMILES notation for (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The canonical SMILES for (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide is CCC1CS(=O)(=O)c2ccccc2[C@@]2(c3ccccc3)OC12.
What is the InChIKey of (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
The InChIKey is YQZWBKFWLDMHKF-ZTUNLMCQSA-N. The full InChI is InChI=1S/C18H18O3S/c1-2-13-12-22(19,20)16-11-7-6-10-15(16)18(17(13)21-18)14-8-4-3-5-9-14/h3-11,13,17H,2,12H2,1H3/t13?,17?,18-/m1/s1.
What are the key properties of (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide?
(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide has a molecular weight of 314.41 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide is sourced from PubChem (CID 59109038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).