S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate

C21H22Br2O2S2 — CID 3556732

IUPACS-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
SMILESO=C(CSCCCCCCSC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H22Br2O2S2/c22-18-9-5-16(6-10-18)20(24)15-26-13-3-1-2-4-14-27-21(25)17-7-11-19(23)12-8-17/h5-12H,1-4,13-15H2
InChIKeyAMGFZNQSOWAYBV-UHFFFAOYSA-N
MW530.35 g/mol
LogP7.26
Rot. Bonds11

About S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate

S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate (PubChem CID 3556732) has the molecular formula C21H22Br2O2S2 and a molecular weight of 530.35 g/mol. Its IUPAC name is S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
PubChem CID3556732
Molecular FormulaC21H22Br2O2S2
Molecular Weight530.35 g/mol
Exact Mass527.94
IUPAC NameS-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
SMILESO=C(CSCCCCCCSC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H22Br2O2S2/c22-18-9-5-16(6-10-18)20(24)15-26-13-3-1-2-4-14-27-21(25)17-7-11-19(23)12-8-17/h5-12H,1-4,13-15H2
InChIKeyAMGFZNQSOWAYBV-UHFFFAOYSA-N
XLogP7.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 25249702
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-bromophenyl)-2-(2-morpholin-4-ylethylsulfanyl)ethanone
CID 134064690
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128094
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium
CID 142202238
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
CID 2133722
S-decyl benzenecarbothioate
CID 11616108

Frequently Asked Questions

What is the IUPAC name of S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate?
The IUPAC name of S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate (CID 3556732) is S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate.
What is the SMILES notation for S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate?
The canonical SMILES for S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate is O=C(CSCCCCCCSC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate?
The InChIKey is AMGFZNQSOWAYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O2S2/c22-18-9-5-16(6-10-18)20(24)15-26-13-3-1-2-4-14-27-21(25)17-7-11-19(23)12-8-17/h5-12H,1-4,13-15H2.
What are the key properties of S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate?
S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate has a molecular weight of 530.35 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate is sourced from PubChem (CID 3556732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).