methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate

C12H18O4S — CID 171951483

IUPACmethyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
SMILESCOC(=O)CC=C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C12H18O4S/c1-16-12(13)6-5-9-7-10-3-2-4-11(8-9)17(10,14)15/h5,10-11H,2-4,6-8H2,1H3
InChIKeyNDZLEIOHAMENRZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.61
Rot. Bonds2

About methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate

methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate (PubChem CID 171951483) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
PubChem CID171951483
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Namemethyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
SMILESCOC(=O)CC=C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C12H18O4S/c1-16-12(13)6-5-9-7-10-3-2-4-11(8-9)17(10,14)15/h5,10-11H,2-4,6-8H2,1H3
InChIKeyNDZLEIOHAMENRZ-UHFFFAOYSA-N
XLogP1.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate with MolForge

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Related Compounds

methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951475
tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951478
methyl 3-cycloheptylidenepropanoate
CID 11600790
methyl 3-cyclooctylidenepropanoate
CID 11694083
methyl (3Z)-3-(3-oxocyclopentylidene)propanoate
CID 59994770
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl 4-methoxypent-3-enoate
CID 131857194
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
CID 171951556
CID 88705045
CID 88705045
(3-methoxy-3-oxopropylidene)tin
CID 88790044
methyl 2-[acetyl(cyclopentyl)amino]acetate
CID 80709615

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The IUPAC name of methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate (CID 171951483) is methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate.
What is the SMILES notation for methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The canonical SMILES for methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate is COC(=O)CC=C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate?
The InChIKey is NDZLEIOHAMENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-16-12(13)6-5-9-7-10-3-2-4-11(8-9)17(10,14)15/h5,10-11H,2-4,6-8H2,1H3.
What are the key properties of methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate?
methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate has a molecular weight of 258.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate is sourced from PubChem (CID 171951483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).