2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid

C9H12O2S — CID 171951528

IUPAC2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESO=C(O)C=C1CC2CCC(C1)S2
InChIInChI=1S/C9H12O2S/c10-9(11)5-6-3-7-1-2-8(4-6)12-7/h5,7-8H,1-4H2,(H,10,11)
InChIKeyUQLKDTFJEBDMSE-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.06
Rot. Bonds1

About 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid

2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid (PubChem CID 171951528) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid
PubChem CID171951528
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid
SMILESO=C(O)C=C1CC2CCC(C1)S2
InChIInChI=1S/C9H12O2S/c10-9(11)5-6-3-7-1-2-8(4-6)12-7/h5,7-8H,1-4H2,(H,10,11)
InChIKeyUQLKDTFJEBDMSE-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bicyclo[3.2.0]heptanylidene)acetic acid
CID 77313618
2-(4-methylcyclohexylidene)acetic acid
CID 4169398
2-(3,5-dimethylcyclohexylidene)acetic acid
CID 64753598
(2E)-2-(3-methylcyclohexylidene)acetic acid
CID 12956868
2-cyclooctylideneacetic acid
CID 10442086
(2E)-2-[3-(4-chlorophenyl)cyclopentylidene]acetic acid
CID 82291768
2-(8-tert-butyl-8-azabicyclo[3.2.1]octan-3-ylidene)acetic acid
CID 82242344
(1R,5S)-8-thiabicyclo[3.2.1]octan-3-one
CID 10877220
3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane
CID 171951611
(2E)-2-[3-(2-chlorophenyl)cyclopentylidene]acetic acid
CID 82291764
2-(4-methylcycloheptylidene)acetic acid
CID 77055377
(2E)-2-(4-methylcycloheptylidene)acetic acid
CID 65081122

Frequently Asked Questions

What is the IUPAC name of 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The IUPAC name of 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid (CID 171951528) is 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid.
What is the SMILES notation for 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The canonical SMILES for 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid is O=C(O)C=C1CC2CCC(C1)S2.
What is the InChIKey of 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid?
The InChIKey is UQLKDTFJEBDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c10-9(11)5-6-3-7-1-2-8(4-6)12-7/h5,7-8H,1-4H2,(H,10,11).
What are the key properties of 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid?
2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid has a molecular weight of 184.26 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid is sourced from PubChem (CID 171951528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).