(3-bromophenyl)methyl 2-sulfanylbenzoate

C14H11BrO2S — CID 107018986

IUPAC(3-bromophenyl)methyl 2-sulfanylbenzoate
SMILESO=C(OCc1cccc(Br)c1)c1ccccc1S
InChIInChI=1S/C14H11BrO2S/c15-11-5-3-4-10(8-11)9-17-14(16)12-6-1-2-7-13(12)18/h1-8,18H,9H2
InChIKeyIUMKLDXBKVEEQW-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.09
Rot. Bonds3

About (3-bromophenyl)methyl 2-sulfanylbenzoate

(3-bromophenyl)methyl 2-sulfanylbenzoate (PubChem CID 107018986) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-sulfanylbenzoate
PubChem CID107018986
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(3-bromophenyl)methyl 2-sulfanylbenzoate
SMILESO=C(OCc1cccc(Br)c1)c1ccccc1S
InChIInChI=1S/C14H11BrO2S/c15-11-5-3-4-10(8-11)9-17-14(16)12-6-1-2-7-13(12)18/h1-8,18H,9H2
InChIKeyIUMKLDXBKVEEQW-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
(2-carbamoylphenyl) 2-[(3-bromophenyl)methoxy]acetate
CID 70435197
(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7209518
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983564
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-sulfanylbenzoate?
The IUPAC name of (3-bromophenyl)methyl 2-sulfanylbenzoate (CID 107018986) is (3-bromophenyl)methyl 2-sulfanylbenzoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-sulfanylbenzoate?
The canonical SMILES for (3-bromophenyl)methyl 2-sulfanylbenzoate is O=C(OCc1cccc(Br)c1)c1ccccc1S.
What is the InChIKey of (3-bromophenyl)methyl 2-sulfanylbenzoate?
The InChIKey is IUMKLDXBKVEEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-11-5-3-4-10(8-11)9-17-14(16)12-6-1-2-7-13(12)18/h1-8,18H,9H2.
What are the key properties of (3-bromophenyl)methyl 2-sulfanylbenzoate?
(3-bromophenyl)methyl 2-sulfanylbenzoate has a molecular weight of 323.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-sulfanylbenzoate is sourced from PubChem (CID 107018986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).