S-quinolin-8-yl 2-bromobenzenecarbothioate

C16H10BrNOS — CID 1266032

IUPACS-quinolin-8-yl 2-bromobenzenecarbothioate
SMILESO=C(Sc1cccc2cccnc12)c1ccccc1Br
InChIInChI=1S/C16H10BrNOS/c17-13-8-2-1-7-12(13)16(19)20-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H
InChIKeySVAGCAFOMRRHDH-UHFFFAOYSA-N
MW344.23 g/mol
LogP4.93
Rot. Bonds2

About S-quinolin-8-yl 2-bromobenzenecarbothioate

S-quinolin-8-yl 2-bromobenzenecarbothioate (PubChem CID 1266032) has the molecular formula C16H10BrNOS and a molecular weight of 344.23 g/mol. Its IUPAC name is S-quinolin-8-yl 2-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-quinolin-8-yl 2-bromobenzenecarbothioate
PubChem CID1266032
Molecular FormulaC16H10BrNOS
Molecular Weight344.23 g/mol
Exact Mass342.97
IUPAC NameS-quinolin-8-yl 2-bromobenzenecarbothioate
SMILESO=C(Sc1cccc2cccnc12)c1ccccc1Br
InChIInChI=1S/C16H10BrNOS/c17-13-8-2-1-7-12(13)16(19)20-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H
InChIKeySVAGCAFOMRRHDH-UHFFFAOYSA-N
XLogP4.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-quinolin-8-yl 2-bromobenzenecarbothioate?
The IUPAC name of S-quinolin-8-yl 2-bromobenzenecarbothioate (CID 1266032) is S-quinolin-8-yl 2-bromobenzenecarbothioate.
What is the SMILES notation for S-quinolin-8-yl 2-bromobenzenecarbothioate?
The canonical SMILES for S-quinolin-8-yl 2-bromobenzenecarbothioate is O=C(Sc1cccc2cccnc12)c1ccccc1Br.
What is the InChIKey of S-quinolin-8-yl 2-bromobenzenecarbothioate?
The InChIKey is SVAGCAFOMRRHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNOS/c17-13-8-2-1-7-12(13)16(19)20-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H.
What are the key properties of S-quinolin-8-yl 2-bromobenzenecarbothioate?
S-quinolin-8-yl 2-bromobenzenecarbothioate has a molecular weight of 344.23 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-quinolin-8-yl 2-bromobenzenecarbothioate is sourced from PubChem (CID 1266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).