benzyl 2-hydroxy-6-sulfanylbenzoate

C14H12O3S — CID 57290903

IUPACbenzyl 2-hydroxy-6-sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1c(O)cccc1S
InChIInChI=1S/C14H12O3S/c15-11-7-4-8-12(18)13(11)14(16)17-9-10-5-2-1-3-6-10/h1-8,15,18H,9H2
InChIKeyDYWUWOTUNSNCLE-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.04
Rot. Bonds3

About benzyl 2-hydroxy-6-sulfanylbenzoate

benzyl 2-hydroxy-6-sulfanylbenzoate (PubChem CID 57290903) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is benzyl 2-hydroxy-6-sulfanylbenzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-6-sulfanylbenzoate
PubChem CID57290903
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Namebenzyl 2-hydroxy-6-sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1c(O)cccc1S
InChIInChI=1S/C14H12O3S/c15-11-7-4-8-12(18)13(11)14(16)17-9-10-5-2-1-3-6-10/h1-8,15,18H,9H2
InChIKeyDYWUWOTUNSNCLE-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668
benzyl benzoate
CID 2345
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 3-hydroxybenzoate
CID 11736317
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
CID 158703546
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-6-sulfanylbenzoate?
The IUPAC name of benzyl 2-hydroxy-6-sulfanylbenzoate (CID 57290903) is benzyl 2-hydroxy-6-sulfanylbenzoate.
What is the SMILES notation for benzyl 2-hydroxy-6-sulfanylbenzoate?
The canonical SMILES for benzyl 2-hydroxy-6-sulfanylbenzoate is O=C(OCc1ccccc1)c1c(O)cccc1S.
What is the InChIKey of benzyl 2-hydroxy-6-sulfanylbenzoate?
The InChIKey is DYWUWOTUNSNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-11-7-4-8-12(18)13(11)14(16)17-9-10-5-2-1-3-6-10/h1-8,15,18H,9H2.
What are the key properties of benzyl 2-hydroxy-6-sulfanylbenzoate?
benzyl 2-hydroxy-6-sulfanylbenzoate has a molecular weight of 260.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-6-sulfanylbenzoate is sourced from PubChem (CID 57290903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).