4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid

C11H13NO2S — CID 114471358

IUPAC4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
SMILESC=C(C)CCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-8(2)4-6-15-9-3-5-12-10(7-9)11(13)14/h3,5,7H,1,4,6H2,2H3,(H,13,14)
InChIKeyRVZBAAGXMHHNBO-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.84
Rot. Bonds5

About 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid

4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 114471358) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
PubChem CID114471358
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
SMILESC=C(C)CCSc1ccnc(C(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-8(2)4-6-15-9-3-5-12-10(7-9)11(13)14/h3,5,7H,1,4,6H2,2H3,(H,13,14)
InChIKeyRVZBAAGXMHHNBO-UHFFFAOYSA-N
XLogP2.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-pent-3-ynylsulfanylpyridine-2-carboxylic acid
CID 104804258
3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
CID 43517555
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
4-[(4-tert-butylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79561720
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79555153
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
4-[(2,5-difluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554389
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554045

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid (CID 114471358) is 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid is C=C(C)CCSc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is RVZBAAGXMHHNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(2)4-6-15-9-3-5-12-10(7-9)11(13)14/h3,5,7H,1,4,6H2,2H3,(H,13,14).
What are the key properties of 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid?
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 114471358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).