(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone

C23H22O3S — CID 171939042

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone
SMILESO=C(c1cc2ccccc2c2ccccc12)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C23H22O3S/c24-23(16-12-17-7-5-8-18(13-16)27(17,25)26)22-14-15-6-1-2-9-19(15)20-10-3-4-11-21(20)22/h1-4,6,9-11,14,16-18H,5,7-8,12-13H2
InChIKeySFYYJQUAOAHEMR-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.92
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone (PubChem CID 171939042) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone
PubChem CID171939042
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone
SMILESO=C(c1cc2ccccc2c2ccccc12)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C23H22O3S/c24-23(16-12-17-7-5-8-18(13-16)27(17,25)26)22-14-15-6-1-2-9-19(15)20-10-3-4-11-21(20)22/h1-4,6,9-11,14,16-18H,5,7-8,12-13H2
InChIKeySFYYJQUAOAHEMR-UHFFFAOYSA-N
XLogP4.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone (CID 171939042) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone is O=C(c1cc2ccccc2c2ccccc12)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone?
The InChIKey is SFYYJQUAOAHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c24-23(16-12-17-7-5-8-18(13-16)27(17,25)26)22-14-15-6-1-2-9-19(15)20-10-3-4-11-21(20)22/h1-4,6,9-11,14,16-18H,5,7-8,12-13H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone has a molecular weight of 378.49 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-phenanthren-9-ylmethanone is sourced from PubChem (CID 171939042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).