3-ethanethioylsulfanylbenzoic acid

C9H8O2S2 — CID 22103911

IUPAC3-ethanethioylsulfanylbenzoic acid
SMILESCC(=S)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O2S2/c1-6(12)13-8-4-2-3-7(5-8)9(10)11/h2-5H,1H3,(H,10,11)
InChIKeySMHWLTRFAUQFEL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.82
Rot. Bonds2

About 3-ethanethioylsulfanylbenzoic acid

3-ethanethioylsulfanylbenzoic acid (PubChem CID 22103911) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-ethanethioylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-ethanethioylsulfanylbenzoic acid
PubChem CID22103911
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name3-ethanethioylsulfanylbenzoic acid
SMILESCC(=S)Sc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8O2S2/c1-6(12)13-8-4-2-3-7(5-8)9(10)11/h2-5H,1H3,(H,10,11)
InChIKeySMHWLTRFAUQFEL-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3,3-pentafluoropropanoylsulfanyl)benzoic acid
CID 91721324
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioylsulfanylbenzoic acid?
The IUPAC name of 3-ethanethioylsulfanylbenzoic acid (CID 22103911) is 3-ethanethioylsulfanylbenzoic acid.
What is the SMILES notation for 3-ethanethioylsulfanylbenzoic acid?
The canonical SMILES for 3-ethanethioylsulfanylbenzoic acid is CC(=S)Sc1cccc(C(=O)O)c1.
What is the InChIKey of 3-ethanethioylsulfanylbenzoic acid?
The InChIKey is SMHWLTRFAUQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c1-6(12)13-8-4-2-3-7(5-8)9(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 3-ethanethioylsulfanylbenzoic acid?
3-ethanethioylsulfanylbenzoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioylsulfanylbenzoic acid is sourced from PubChem (CID 22103911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).