S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate

C14H8Br2O2S2 — CID 10071435

IUPACS-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
SMILESO=C(SSC(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C14H8Br2O2S2/c15-11-7-3-1-5-9(11)13(17)19-20-14(18)10-6-2-4-8-12(10)16/h1-8H
InChIKeyBWPHYVGXWLHZQD-UHFFFAOYSA-N
MW432.16 g/mol
LogP5.57
Rot. Bonds2

About S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate

S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate (PubChem CID 10071435) has the molecular formula C14H8Br2O2S2 and a molecular weight of 432.16 g/mol. Its IUPAC name is S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
PubChem CID10071435
Molecular FormulaC14H8Br2O2S2
Molecular Weight432.16 g/mol
Exact Mass429.83
IUPAC NameS-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
SMILESO=C(SSC(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C14H8Br2O2S2/c15-11-7-3-1-5-9(11)13(17)19-20-14(18)10-6-2-4-8-12(10)16/h1-8H
InChIKeyBWPHYVGXWLHZQD-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.16
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
2-bromobenzamide;hydrochloride
CID 68911907
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
2-(2-bromophenyl)-2-oxoacetate
CID 6999378
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
2-bromobenzoyl cyanide
CID 12969202
2-bromo-1-(2-bromophenyl)-2,2-dichloroethanone
CID 155907008
1-(2-bromophenyl)-2,2,2-trichloroethanone
CID 102572456
1-(2-bromophenyl)-2,2-difluoro-2-iodoethanone
CID 162354712
2-bromo-N-cyclopentylidenebenzamide
CID 141137115

Frequently Asked Questions

What is the IUPAC name of S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate?
The IUPAC name of S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate (CID 10071435) is S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate.
What is the SMILES notation for S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate?
The canonical SMILES for S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate is O=C(SSC(=O)c1ccccc1Br)c1ccccc1Br.
What is the InChIKey of S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate?
The InChIKey is BWPHYVGXWLHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2O2S2/c15-11-7-3-1-5-9(11)13(17)19-20-14(18)10-6-2-4-8-12(10)16/h1-8H.
What are the key properties of S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate?
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate has a molecular weight of 432.16 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate is sourced from PubChem (CID 10071435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).