2-pent-3-ynylsulfanylbenzoic acid

C12H12O2S — CID 104804176

IUPAC2-pent-3-ynylsulfanylbenzoic acid
SMILESCC#CCCSc1ccccc1C(=O)O
InChIInChI=1S/C12H12O2S/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,6,9H2,1H3,(H,13,14)
InChIKeyGGDNNVPBBKCDSY-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.89
Rot. Bonds4

About 2-pent-3-ynylsulfanylbenzoic acid

2-pent-3-ynylsulfanylbenzoic acid (PubChem CID 104804176) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-pent-3-ynylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-pent-3-ynylsulfanylbenzoic acid
PubChem CID104804176
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name2-pent-3-ynylsulfanylbenzoic acid
SMILESCC#CCCSc1ccccc1C(=O)O
InChIInChI=1S/C12H12O2S/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,6,9H2,1H3,(H,13,14)
InChIKeyGGDNNVPBBKCDSY-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'}

Analyze 2-pent-3-ynylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 113242482
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynylsulfanylbenzoic acid?
The IUPAC name of 2-pent-3-ynylsulfanylbenzoic acid (CID 104804176) is 2-pent-3-ynylsulfanylbenzoic acid.
What is the SMILES notation for 2-pent-3-ynylsulfanylbenzoic acid?
The canonical SMILES for 2-pent-3-ynylsulfanylbenzoic acid is CC#CCCSc1ccccc1C(=O)O.
What is the InChIKey of 2-pent-3-ynylsulfanylbenzoic acid?
The InChIKey is GGDNNVPBBKCDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,6,9H2,1H3,(H,13,14).
What are the key properties of 2-pent-3-ynylsulfanylbenzoic acid?
2-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 2-pent-3-ynylsulfanylbenzoic acid is sourced from PubChem (CID 104804176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).