3-(3-methylbut-3-enylsulfanyl)benzoic acid

C12H14O2S — CID 114471347

IUPAC3-(3-methylbut-3-enylsulfanyl)benzoic acid
SMILESC=C(C)CCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O2S/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8H,1,6-7H2,2H3,(H,13,14)
InChIKeyIEHDPPBZXNNREE-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.44
Rot. Bonds5

About 3-(3-methylbut-3-enylsulfanyl)benzoic acid

3-(3-methylbut-3-enylsulfanyl)benzoic acid (PubChem CID 114471347) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(3-methylbut-3-enylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methylbut-3-enylsulfanyl)benzoic acid
PubChem CID114471347
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(3-methylbut-3-enylsulfanyl)benzoic acid
SMILESC=C(C)CCSc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O2S/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8H,1,6-7H2,2H3,(H,13,14)
InChIKeyIEHDPPBZXNNREE-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-pent-3-ynylsulfanylbenzoic acid
CID 104804223
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
3-(3-ethoxypropylsulfanyl)benzoic acid
CID 65176664
4-(3-methylbut-3-enylsulfanyl)pyridine-2-carboxylic acid
CID 114471358
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320
3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 105402276
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
3-[(4-iodophenyl)methylsulfanyl]benzoic acid
CID 65498974
3-ethanethioylsulfanylbenzoic acid
CID 22103911
ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
CID 167307461

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enylsulfanyl)benzoic acid?
The IUPAC name of 3-(3-methylbut-3-enylsulfanyl)benzoic acid (CID 114471347) is 3-(3-methylbut-3-enylsulfanyl)benzoic acid.
What is the SMILES notation for 3-(3-methylbut-3-enylsulfanyl)benzoic acid?
The canonical SMILES for 3-(3-methylbut-3-enylsulfanyl)benzoic acid is C=C(C)CCSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-methylbut-3-enylsulfanyl)benzoic acid?
The InChIKey is IEHDPPBZXNNREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8H,1,6-7H2,2H3,(H,13,14).
What are the key properties of 3-(3-methylbut-3-enylsulfanyl)benzoic acid?
3-(3-methylbut-3-enylsulfanyl)benzoic acid has a molecular weight of 222.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enylsulfanyl)benzoic acid is sourced from PubChem (CID 114471347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).