4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene

C20H26O2S — CID 101354771

IUPAC4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene
SMILESCC1=C2C(CC1)C(S(=O)c1ccccc1)CCC1OC21C(C)C
InChIInChI=1S/C20H26O2S/c1-13(2)20-18(22-20)12-11-17(16-10-9-14(3)19(16)20)23(21)15-7-5-4-6-8-15/h4-8,13,16-18H,9-12H2,1-3H3
InChIKeyJMNIRZFOXYVRRU-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.48
Rot. Bonds3

About 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene

4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene (PubChem CID 101354771) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene.

Molecular Properties

Compound Name4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene
PubChem CID101354771
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene
SMILESCC1=C2C(CC1)C(S(=O)c1ccccc1)CCC1OC21C(C)C
InChIInChI=1S/C20H26O2S/c1-13(2)20-18(22-20)12-11-17(16-10-9-14(3)19(16)20)23(21)15-7-5-4-6-8-15/h4-8,13,16-18H,9-12H2,1-3H3
InChIKeyJMNIRZFOXYVRRU-UHFFFAOYSA-N
XLogP4.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 11232790
(1R,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,5-tetrahydrocyclopenta[c]furan
CID 135061080
(1S,4S)-4-(benzenesulfonyl)-3,3-dimethyl-1-(2-methylprop-1-enyl)-1,3a,4,6a-tetrahydrocyclopenta[c]furan
CID 135063210
(1aR,2R,8bS)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
CID 20728321
2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
CID 22325232
(1aS,8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
CID 59097152
(8bR)-2-ethyl-8b-phenyl-2,3-dihydro-1aH-[1]benzothiepino[4,5-b]oxirene 4,4-dioxide
CID 59109038
(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-9-oxabicyclo[6.1.0]nonane
CID 10884063
(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
CID 10935612
(1S,2E,4R,8R)-4-(benzenesulfinyl)-1-ethyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
CID 10947110
(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane
CID 10970578
(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane
CID 10990362

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene?
The IUPAC name of 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene (CID 101354771) is 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene.
What is the SMILES notation for 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene?
The canonical SMILES for 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene is CC1=C2C(CC1)C(S(=O)c1ccccc1)CCC1OC21C(C)C.
What is the InChIKey of 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene?
The InChIKey is JMNIRZFOXYVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-13(2)20-18(22-20)12-11-17(16-10-9-14(3)19(16)20)23(21)15-7-5-4-6-8-15/h4-8,13,16-18H,9-12H2,1-3H3.
What are the key properties of 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene?
4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene has a molecular weight of 330.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene is sourced from PubChem (CID 101354771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).