[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate

C28H36Br2O4S — CID 70250965

IUPAC[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(CCCCBr)CSCC(CCCCBr)c1ccccc1OC(C)=O
InChIInChI=1S/C28H36Br2O4S/c1-21(31)33-27-15-5-3-13-25(27)23(11-7-9-17-29)19-35-20-24(12-8-10-18-30)26-14-4-6-16-28(26)34-22(2)32/h3-6,13-16,23-24H,7-12,17-20H2,1-2H3
InChIKeyLEKKJVSCJDKHRP-UHFFFAOYSA-N
MW628.47 g/mol
LogP8.27
Rot. Bonds16

About [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate

[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate (PubChem CID 70250965) has the molecular formula C28H36Br2O4S and a molecular weight of 628.47 g/mol. Its IUPAC name is [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate
PubChem CID70250965
Molecular FormulaC28H36Br2O4S
Molecular Weight628.47 g/mol
Exact Mass626.07
IUPAC Name[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(CCCCBr)CSCC(CCCCBr)c1ccccc1OC(C)=O
InChIInChI=1S/C28H36Br2O4S/c1-21(31)33-27-15-5-3-13-25(27)23(11-7-9-17-29)19-35-20-24(12-8-10-18-30)26-14-4-6-16-28(26)34-22(2)32/h3-6,13-16,23-24H,7-12,17-20H2,1-2H3
InChIKeyLEKKJVSCJDKHRP-UHFFFAOYSA-N
XLogP8.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.47
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-acetyloxy-3-(2-methoxyphenyl)pentyl] acetate
CID 51050664
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
(2-trimethylsilylphenyl) acetate
CID 13101762
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
CID 70247205
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
[2-[1-hydroxy-2-(1,2,2,3,3,4,4,5,5-nonafluorocyclopentyl)ethyl]phenyl] acetate
CID 162347935
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[2-(fluorodisulfanyl)phenyl] acetate
CID 143562973
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
CID 54261792

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate?
The IUPAC name of [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate (CID 70250965) is [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate?
The canonical SMILES for [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1C(CCCCBr)CSCC(CCCCBr)c1ccccc1OC(C)=O.
What is the InChIKey of [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate?
The InChIKey is LEKKJVSCJDKHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2O4S/c1-21(31)33-27-15-5-3-13-25(27)23(11-7-9-17-29)19-35-20-24(12-8-10-18-30)26-14-4-6-16-28(26)34-22(2)32/h3-6,13-16,23-24H,7-12,17-20H2,1-2H3.
What are the key properties of [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate?
[2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate has a molecular weight of 628.47 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(2-acetyloxyphenyl)-6-bromohexyl]sulfanyl-6-bromohexan-2-yl]phenyl] acetate is sourced from PubChem (CID 70250965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).