3-pent-3-ynylsulfanylbenzoic acid

C12H12O2S — CID 104804223

IUPAC3-pent-3-ynylsulfanylbenzoic acid
SMILESCC#CCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O2S/c1-2-3-4-8-15-11-7-5-6-10(9-11)12(13)14/h5-7,9H,4,8H2,1H3,(H,13,14)
InChIKeyCBRLEPAVEHQXNH-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.89
Rot. Bonds4

About 3-pent-3-ynylsulfanylbenzoic acid

3-pent-3-ynylsulfanylbenzoic acid (PubChem CID 104804223) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-pent-3-ynylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-pent-3-ynylsulfanylbenzoic acid
PubChem CID104804223
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-pent-3-ynylsulfanylbenzoic acid
SMILESCC#CCCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O2S/c1-2-3-4-8-15-11-7-5-6-10(9-11)12(13)14/h5-7,9H,4,8H2,1H3,(H,13,14)
InChIKeyCBRLEPAVEHQXNH-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
CID 104804258
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-aminobenzoic acid;hex-2-yne
CID 70506207
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
3-(hex-4-ynoylamino)benzoic acid
CID 2168045
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502

Frequently Asked Questions

What is the IUPAC name of 3-pent-3-ynylsulfanylbenzoic acid?
The IUPAC name of 3-pent-3-ynylsulfanylbenzoic acid (CID 104804223) is 3-pent-3-ynylsulfanylbenzoic acid.
What is the SMILES notation for 3-pent-3-ynylsulfanylbenzoic acid?
The canonical SMILES for 3-pent-3-ynylsulfanylbenzoic acid is CC#CCCSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-pent-3-ynylsulfanylbenzoic acid?
The InChIKey is CBRLEPAVEHQXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-3-4-8-15-11-7-5-6-10(9-11)12(13)14/h5-7,9H,4,8H2,1H3,(H,13,14).
What are the key properties of 3-pent-3-ynylsulfanylbenzoic acid?
3-pent-3-ynylsulfanylbenzoic acid has a molecular weight of 220.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-3-ynylsulfanylbenzoic acid is sourced from PubChem (CID 104804223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).