S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate

C31H25BrO3S3 — CID 101155207

IUPACS-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C(c2ccc(Br)cc2)(c2ccc(SC(C)=O)cc2)c2ccc(SC(C)=O)cc2)cc1
InChIInChI=1S/C31H25BrO3S3/c1-20(33)36-28-14-6-24(7-15-28)31(23-4-12-27(32)13-5-23,25-8-16-29(17-9-25)37-21(2)34)26-10-18-30(19-11-26)38-22(3)35/h4-19H,1-3H3
InChIKeySFJWQWIKSCECCM-UHFFFAOYSA-N
MW621.64 g/mol
LogP8.75
Rot. Bonds7

About S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate

S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate (PubChem CID 101155207) has the molecular formula C31H25BrO3S3 and a molecular weight of 621.64 g/mol. Its IUPAC name is S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate
PubChem CID101155207
Molecular FormulaC31H25BrO3S3
Molecular Weight621.64 g/mol
Exact Mass620.01
IUPAC NameS-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C(c2ccc(Br)cc2)(c2ccc(SC(C)=O)cc2)c2ccc(SC(C)=O)cc2)cc1
InChIInChI=1S/C31H25BrO3S3/c1-20(33)36-28-14-6-24(7-15-28)31(23-4-12-27(32)13-5-23,25-8-16-29(17-9-25)37-21(2)34)26-10-18-30(19-11-26)38-22(3)35/h4-19H,1-3H3
InChIKeySFJWQWIKSCECCM-UHFFFAOYSA-N
XLogP8.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
CID 102358127
S-(4-iodophenyl) ethanethioate
CID 11033177
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
S-(4-bromophenyl) prop-2-enethioate
CID 57182888
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
(4-bromophenyl)sulfanylmethanethioic S-acid;N,N-diethylethanamine
CID 174784468
(4-bromophenyl)sulfanylcarbamic acid
CID 21481697
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
5-(4-bromophenyl)-5-methylhexan-2-one
CID 153037785

Frequently Asked Questions

What is the IUPAC name of S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate (CID 101155207) is S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C(c2ccc(Br)cc2)(c2ccc(SC(C)=O)cc2)c2ccc(SC(C)=O)cc2)cc1.
What is the InChIKey of S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate?
The InChIKey is SFJWQWIKSCECCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrO3S3/c1-20(33)36-28-14-6-24(7-15-28)31(23-4-12-27(32)13-5-23,25-8-16-29(17-9-25)37-21(2)34)26-10-18-30(19-11-26)38-22(3)35/h4-19H,1-3H3.
What are the key properties of S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate?
S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate has a molecular weight of 621.64 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate is sourced from PubChem (CID 101155207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).