4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid

C21H24O2S — CID 10315224

IUPAC4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C21H24O2S/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)/b16-14+
InChIKeyBVRCHURJBACNHK-JQIJEIRASA-N
MW340.49 g/mol
LogP6.08
Rot. Bonds7

About 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid

4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid (PubChem CID 10315224) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid
PubChem CID10315224
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC Name4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C21H24O2S/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)/b16-14+
InChIKeyBVRCHURJBACNHK-JQIJEIRASA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid (CID 10315224) is 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(SCCC(C)C)cc1.
What is the InChIKey of 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is BVRCHURJBACNHK-JQIJEIRASA-N. The full InChI is InChI=1S/C21H24O2S/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)/b16-14+.
What are the key properties of 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid?
4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 340.49 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 10315224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).