2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one

C25H26O2S — CID 161115006

IUPAC2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one
SMILESO=C1CCCC2c3ccccc3CC12.O=C1CCCC2c3ccccc3SC12
InChIInChI=1S/C13H14O.C12H12OS/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4-5,11-12H,3,6-8H2;1-2,4,7,9,12H,3,5-6H2
InChIKeyUKEVHMMCENLMQC-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.69
Rot. Bonds

About 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one

2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one (PubChem CID 161115006) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one.

Molecular Properties

Compound Name2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one
PubChem CID161115006
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one
SMILESO=C1CCCC2c3ccccc3CC12.O=C1CCCC2c3ccccc3SC12
InChIInChI=1S/C13H14O.C12H12OS/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4-5,11-12H,3,6-8H2;1-2,4,7,9,12H,3,5-6H2
InChIKeyUKEVHMMCENLMQC-UHFFFAOYSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one?
The IUPAC name of 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one (CID 161115006) is 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one.
What is the SMILES notation for 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one?
The canonical SMILES for 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one is O=C1CCCC2c3ccccc3CC12.O=C1CCCC2c3ccccc3SC12.
What is the InChIKey of 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one?
The InChIKey is UKEVHMMCENLMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.C12H12OS/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-2,4-5,11-12H,3,6-8H2;1-2,4,7,9,12H,3,5-6H2.
What are the key properties of 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one?
2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one has a molecular weight of 390.55 g/mol, XLogP of 5.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,9,9a-hexahydrofluoren-1-one;2,3,4a,9b-tetrahydro-1H-dibenzothiophen-4-one is sourced from PubChem (CID 161115006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).