acetic acid;benzene-1,3,5-trithiol

C8H10O2S3 — CID 174608494

IUPACacetic acid;benzene-1,3,5-trithiol
SMILESCC(=O)O.Sc1cc(S)cc(S)c1
InChIInChI=1S/C6H6S3.C2H4O2/c7-4-1-5(8)3-6(9)2-4;1-2(3)4/h1-3,7-9H;1H3,(H,3,4)
InChIKeyLECUBRKQAAEELD-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.64
Rot. Bonds

About acetic acid;benzene-1,3,5-trithiol

acetic acid;benzene-1,3,5-trithiol (PubChem CID 174608494) has the molecular formula C8H10O2S3 and a molecular weight of 234.37 g/mol. Its IUPAC name is acetic acid;benzene-1,3,5-trithiol.

Molecular Properties

Compound Nameacetic acid;benzene-1,3,5-trithiol
PubChem CID174608494
Molecular FormulaC8H10O2S3
Molecular Weight234.37 g/mol
Exact Mass233.98
IUPAC Nameacetic acid;benzene-1,3,5-trithiol
SMILESCC(=O)O.Sc1cc(S)cc(S)c1
InChIInChI=1S/C6H6S3.C2H4O2/c7-4-1-5(8)3-6(9)2-4;1-2(3)4/h1-3,7-9H;1H3,(H,3,4)
InChIKeyLECUBRKQAAEELD-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
acetic acid;4-methylbenzenethiol
CID 70542625
acetic acid;benzene-1,3,5-triol
CID 53443381
acetic acid;oxophosphane
CID 175588110
acetic acid
CID 158444727
1-[3,5-bis(sulfanyl)phenyl]propan-1-one
CID 118852624
3,5-bis(sulfanyl)benzamide
CID 22988615
acetic acid;1,3,5-trifluorobenzene
CID 162178148
acetic acid;bismuthane;oxoniobium
CID 174918489
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
CID 131138032
acetic acid;ethenethiol
CID 158183223
acetic acid;tris(yttrium)
CID 59994727

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene-1,3,5-trithiol?
The IUPAC name of acetic acid;benzene-1,3,5-trithiol (CID 174608494) is acetic acid;benzene-1,3,5-trithiol.
What is the SMILES notation for acetic acid;benzene-1,3,5-trithiol?
The canonical SMILES for acetic acid;benzene-1,3,5-trithiol is CC(=O)O.Sc1cc(S)cc(S)c1.
What is the InChIKey of acetic acid;benzene-1,3,5-trithiol?
The InChIKey is LECUBRKQAAEELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S3.C2H4O2/c7-4-1-5(8)3-6(9)2-4;1-2(3)4/h1-3,7-9H;1H3,(H,3,4).
What are the key properties of acetic acid;benzene-1,3,5-trithiol?
acetic acid;benzene-1,3,5-trithiol has a molecular weight of 234.37 g/mol, XLogP of 2.64, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene-1,3,5-trithiol is sourced from PubChem (CID 174608494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).