3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C20H38O3S — CID 171957537

IUPAC3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-18-13-12-14-19(17-20)24(18,22)23/h18-19,21H,2-17H2,1H3
InChIKeyKDWKKARYKFQRGF-UHFFFAOYSA-N
MW358.59 g/mol
LogP5.16
Rot. Bonds11

About 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957537) has the molecular formula C20H38O3S and a molecular weight of 358.59 g/mol. Its IUPAC name is 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957537
Molecular FormulaC20H38O3S
Molecular Weight358.59 g/mol
Exact Mass358.25
IUPAC Name3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-18-13-12-14-19(17-20)24(18,22)23/h18-19,21H,2-17H2,1H3
InChIKeyKDWKKARYKFQRGF-UHFFFAOYSA-N
XLogP5.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171957537) is 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is CCCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KDWKKARYKFQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3S/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-18-13-12-14-19(17-20)24(18,22)23/h18-19,21H,2-17H2,1H3.
What are the key properties of 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 358.59 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).