(2-bromophenyl)methyl 3-sulfanylbenzoate

C14H11BrO2S — CID 107019010

IUPAC(2-bromophenyl)methyl 3-sulfanylbenzoate
SMILESO=C(OCc1ccccc1Br)c1cccc(S)c1
InChIInChI=1S/C14H11BrO2S/c15-13-7-2-1-4-11(13)9-17-14(16)10-5-3-6-12(18)8-10/h1-8,18H,9H2
InChIKeyUHUUGDJXCRAKIS-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.09
Rot. Bonds3

About (2-bromophenyl)methyl 3-sulfanylbenzoate

(2-bromophenyl)methyl 3-sulfanylbenzoate (PubChem CID 107019010) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-sulfanylbenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-sulfanylbenzoate
PubChem CID107019010
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(2-bromophenyl)methyl 3-sulfanylbenzoate
SMILESO=C(OCc1ccccc1Br)c1cccc(S)c1
InChIInChI=1S/C14H11BrO2S/c15-13-7-2-1-4-11(13)9-17-14(16)10-5-3-6-12(18)8-10/h1-8,18H,9H2
InChIKeyUHUUGDJXCRAKIS-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-bromophenyl)methyl 2-aminopyridine-4-carboxylate
CID 82824073
(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
CID 82824669
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] benzene-1,3-dicarboxylate
CID 176845683
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
(2-bromophenyl)methyl 4-(diethylamino)benzoate
CID 174627665
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275099
(2-bromophenyl)methyl 4-[(carbamoylamino)methyl]benzoate
CID 32959565
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-sulfanylbenzoate?
The IUPAC name of (2-bromophenyl)methyl 3-sulfanylbenzoate (CID 107019010) is (2-bromophenyl)methyl 3-sulfanylbenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 3-sulfanylbenzoate?
The canonical SMILES for (2-bromophenyl)methyl 3-sulfanylbenzoate is O=C(OCc1ccccc1Br)c1cccc(S)c1.
What is the InChIKey of (2-bromophenyl)methyl 3-sulfanylbenzoate?
The InChIKey is UHUUGDJXCRAKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2S/c15-13-7-2-1-4-11(13)9-17-14(16)10-5-3-6-12(18)8-10/h1-8,18H,9H2.
What are the key properties of (2-bromophenyl)methyl 3-sulfanylbenzoate?
(2-bromophenyl)methyl 3-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 (2-bromophenyl)methyl 3-sulfanylbenzoate is sourced from PubChem (CID 107019010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).