5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole

C22H18Br2O2S2 — CID 134929835

IUPAC5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole
SMILESBrc1ccc(CSC(SCc2ccc(Br)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18Br2O2S2/c23-18-6-1-15(2-7-18)12-27-22(28-13-16-3-8-19(24)9-4-16)17-5-10-20-21(11-17)26-14-25-20/h1-11,22H,12-14H2
InChIKeyPKDLWZGUMSUGCT-UHFFFAOYSA-N
MW538.33 g/mol
LogP7.81
Rot. Bonds7

About 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole

5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole (PubChem CID 134929835) has the molecular formula C22H18Br2O2S2 and a molecular weight of 538.33 g/mol. Its IUPAC name is 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole
PubChem CID134929835
Molecular FormulaC22H18Br2O2S2
Molecular Weight538.33 g/mol
Exact Mass535.91
IUPAC Name5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole
SMILESBrc1ccc(CSC(SCc2ccc(Br)cc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18Br2O2S2/c23-18-6-1-15(2-7-18)12-27-22(28-13-16-3-8-19(24)9-4-16)17-5-10-20-21(11-17)26-14-25-20/h1-11,22H,12-14H2
InChIKeyPKDLWZGUMSUGCT-UHFFFAOYSA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198322
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
CID 82106107

Frequently Asked Questions

What is the IUPAC name of 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole (CID 134929835) is 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole is Brc1ccc(CSC(SCc2ccc(Br)cc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole?
The InChIKey is PKDLWZGUMSUGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2O2S2/c23-18-6-1-15(2-7-18)12-27-22(28-13-16-3-8-19(24)9-4-16)17-5-10-20-21(11-17)26-14-25-20/h1-11,22H,12-14H2.
What are the key properties of 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole?
5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole has a molecular weight of 538.33 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(4-bromophenyl)methylsulfanyl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 134929835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).