3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid

C21H18O3S2 — CID 70617030

IUPAC3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
SMILESO=C(O)c1cccc(SCc2ccccc2)c1OSCc1ccccc1
InChIInChI=1S/C21H18O3S2/c22-21(23)18-12-7-13-19(25-14-16-8-3-1-4-9-16)20(18)24-26-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23)
InChIKeyZDDXNHWCZCNUQU-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.90
Rot. Bonds8

About 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid

3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid (PubChem CID 70617030) has the molecular formula C21H18O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
PubChem CID70617030
Molecular FormulaC21H18O3S2
Molecular Weight382.51 g/mol
Exact Mass382.07
IUPAC Name3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
SMILESO=C(O)c1cccc(SCc2ccccc2)c1OSCc1ccccc1
InChIInChI=1S/C21H18O3S2/c22-21(23)18-12-7-13-19(25-14-16-8-3-1-4-9-16)20(18)24-26-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23)
InChIKeyZDDXNHWCZCNUQU-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-benzylsulfanylbenzamide
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1-(2-benzylsulfanylphenyl)propan-1-one
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2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
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(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid?
The IUPAC name of 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid (CID 70617030) is 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid is O=C(O)c1cccc(SCc2ccccc2)c1OSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid?
The InChIKey is ZDDXNHWCZCNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S2/c22-21(23)18-12-7-13-19(25-14-16-8-3-1-4-9-16)20(18)24-26-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23).
What are the key properties of 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid?
3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid has a molecular weight of 382.51 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid is sourced from PubChem (CID 70617030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).