2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione

C11H12O2S3 — CID 170307681

IUPAC2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione
SMILESCC(S)C(=O)O.S=C1SCc2cccc1c2
InChIInChI=1S/C8H6S2.C3H6O2S/c9-8-7-3-1-2-6(4-7)5-10-8;1-2(6)3(4)5/h1-4H,5H2;2,6H,1H3,(H,4,5)
InChIKeyTXIGQBHINGWXPE-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.00
Rot. Bonds1

About 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione

2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione (PubChem CID 170307681) has the molecular formula C11H12O2S3 and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione.

Molecular Properties

Compound Name2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione
PubChem CID170307681
Molecular FormulaC11H12O2S3
Molecular Weight272.42 g/mol
Exact Mass272.00
IUPAC Name2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione
SMILESCC(S)C(=O)O.S=C1SCc2cccc1c2
InChIInChI=1S/C8H6S2.C3H6O2S/c9-8-7-3-1-2-6(4-7)5-10-8;1-2(6)3(4)5/h1-4H,5H2;2,6H,1H3,(H,4,5)
InChIKeyTXIGQBHINGWXPE-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione?
The IUPAC name of 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione (CID 170307681) is 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione.
What is the SMILES notation for 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione?
The canonical SMILES for 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione is CC(S)C(=O)O.S=C1SCc2cccc1c2.
What is the InChIKey of 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione?
The InChIKey is TXIGQBHINGWXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S2.C3H6O2S/c9-8-7-3-1-2-6(4-7)5-10-8;1-2(6)3(4)5/h1-4H,5H2;2,6H,1H3,(H,4,5).
What are the key properties of 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione?
2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione has a molecular weight of 272.42 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropanoic acid;3-thiabicyclo[3.3.1]nona-1(8),5(9),6-triene-2-thione is sourced from PubChem (CID 170307681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).