9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C11H18O3S — CID 171953211

IUPAC9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESC/C=C\C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C11H18O3S/c1-2-6-11(12)7-9-4-3-5-10(8-11)15(9,13)14/h2,6,9-10,12H,3-5,7-8H2,1H3/b6-2-
InChIKeyYZWTXDYXUDDKFN-KXFIGUGUSA-N
MW230.33 g/mol
LogP1.42
Rot. Bonds1

About 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171953211) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171953211
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESC/C=C\C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C11H18O3S/c1-2-6-11(12)7-9-4-3-5-10(8-11)15(9,13)14/h2,6,9-10,12H,3-5,7-8H2,1H3/b6-2-
InChIKeyYZWTXDYXUDDKFN-KXFIGUGUSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171953211) is 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is C/C=C\C1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is YZWTXDYXUDDKFN-KXFIGUGUSA-N. The full InChI is InChI=1S/C11H18O3S/c1-2-6-11(12)7-9-4-3-5-10(8-11)15(9,13)14/h2,6,9-10,12H,3-5,7-8H2,1H3/b6-2-.
What are the key properties of 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 230.33 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171953211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).