3,3-bis(1H-phenalen-1-yl)oxathiirane

C27H18OS — CID 174584708

IUPAC3,3-bis(1H-phenalen-1-yl)oxathiirane
SMILESC1=CC(C2(C3C=Cc4cccc5cccc3c45)OS2)c2cccc3cccc1c23
InChIInChI=1S/C27H18OS/c1-5-17-9-3-11-21-23(15-13-19(7-1)25(17)21)27(28-29-27)24-16-14-20-8-2-6-18-10-4-12-22(24)26(18)20/h1-16,23-24H
InChIKeyCAZIVVBQAOGUBE-UHFFFAOYSA-N
MW390.51 g/mol
LogP7.29
Rot. Bonds2

About 3,3-bis(1H-phenalen-1-yl)oxathiirane

3,3-bis(1H-phenalen-1-yl)oxathiirane (PubChem CID 174584708) has the molecular formula C27H18OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 3,3-bis(1H-phenalen-1-yl)oxathiirane.

Molecular Properties

Compound Name3,3-bis(1H-phenalen-1-yl)oxathiirane
PubChem CID174584708
Molecular FormulaC27H18OS
Molecular Weight390.51 g/mol
Exact Mass390.11
IUPAC Name3,3-bis(1H-phenalen-1-yl)oxathiirane
SMILESC1=CC(C2(C3C=Cc4cccc5cccc3c45)OS2)c2cccc3cccc1c23
InChIInChI=1S/C27H18OS/c1-5-17-9-3-11-21-23(15-13-19(7-1)25(17)21)27(28-29-27)24-16-14-20-8-2-6-18-10-4-12-22(24)26(18)20/h1-16,23-24H
InChIKeyCAZIVVBQAOGUBE-UHFFFAOYSA-N
XLogP7.29
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1H-phenalene
CID 118456888
N-(1H-phenalen-1-yl)-1H-phenalen-1-amine
CID 23024201
CID 175041145
CID 175041145
CID 174146075
CID 174146075
cyclohexa-2,5-diene-1,4-dione;1H-phenalen-1-ol
CID 175310515
2-(1H-phenalen-1-yl)propanedial
CID 174396888
2-(1H-phenalen-1-yl)-1,3,4-oxadiazole
CID 70399932
2-[4-(1H-phenalen-1-yl)phenyl]-1,3-oxazole
CID 174624711
3,4-dimethyl-1-(1H-phenalen-1-yl)-1λ5-phosphole 1-oxide
CID 155317049
1-(1-phenylethenyl)-1H-phenalene
CID 174392625
1-pentyl-1H-phenalene
CID 70319795
4-(1H-phenalen-1-yl)-1,2-benzothiazole
CID 166731702

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1H-phenalen-1-yl)oxathiirane?
The IUPAC name of 3,3-bis(1H-phenalen-1-yl)oxathiirane (CID 174584708) is 3,3-bis(1H-phenalen-1-yl)oxathiirane.
What is the SMILES notation for 3,3-bis(1H-phenalen-1-yl)oxathiirane?
The canonical SMILES for 3,3-bis(1H-phenalen-1-yl)oxathiirane is C1=CC(C2(C3C=Cc4cccc5cccc3c45)OS2)c2cccc3cccc1c23.
What is the InChIKey of 3,3-bis(1H-phenalen-1-yl)oxathiirane?
The InChIKey is CAZIVVBQAOGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18OS/c1-5-17-9-3-11-21-23(15-13-19(7-1)25(17)21)27(28-29-27)24-16-14-20-8-2-6-18-10-4-12-22(24)26(18)20/h1-16,23-24H.
What are the key properties of 3,3-bis(1H-phenalen-1-yl)oxathiirane?
3,3-bis(1H-phenalen-1-yl)oxathiirane has a molecular weight of 390.51 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1H-phenalen-1-yl)oxathiirane is sourced from PubChem (CID 174584708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).