[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite

C31H34Cl2O2S — CID 140976702

IUPAC[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite
SMILESCc1cc(C(c2cc3ccccc3s2)c2cc(C)cc(C(C)(C)C)c2OCl)c(OCl)c(C(C)(C)C)c1
InChIInChI=1S/C31H34Cl2O2S/c1-18-13-21(28(34-32)23(15-18)30(3,4)5)27(26-17-20-11-9-10-12-25(20)36-26)22-14-19(2)16-24(29(22)35-33)31(6,7)8/h9-17,27H,1-8H3
InChIKeyOPZZQNOPACTVKM-UHFFFAOYSA-N
MW541.58 g/mol
LogP10.36
Rot. Bonds5

About [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite

[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite (PubChem CID 140976702) has the molecular formula C31H34Cl2O2S and a molecular weight of 541.58 g/mol. Its IUPAC name is [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite.

Molecular Properties

Compound Name[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite
PubChem CID140976702
Molecular FormulaC31H34Cl2O2S
Molecular Weight541.58 g/mol
Exact Mass540.17
IUPAC Name[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite
SMILESCc1cc(C(c2cc3ccccc3s2)c2cc(C)cc(C(C)(C)C)c2OCl)c(OCl)c(C(C)(C)C)c1
InChIInChI=1S/C31H34Cl2O2S/c1-18-13-21(28(34-32)23(15-18)30(3,4)5)27(26-17-20-11-9-10-12-25(20)36-26)22-14-19(2)16-24(29(22)35-33)31(6,7)8/h9-17,27H,1-8H3
InChIKeyOPZZQNOPACTVKM-UHFFFAOYSA-N
XLogP10.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite 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

2-[1-benzothiophen-2-yl-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 23600091
[2-tert-butyl-6-[(3-tert-butyl-2-chlorooxy-5-methylphenyl)-(3,4-dimethyl-2-pyridinyl)methyl]-4-methylphenyl] hypochlorite
CID 140976712
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
2-(dimethoxymethyl)-1-benzothiophene
CID 119086272
1-(1-benzothiophen-2-yl)-N,2,2-trimethylpropan-1-amine
CID 115854470
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
1-benzothiophen-2-yl-(2-chlorophenyl)methanamine
CID 70818866
1-benzothiophen-2-yl-(4-methylphenyl)methanamine
CID 61406920
1-benzothiophen-2-yl-(2,4,5-trimethylphenyl)methanol
CID 115807031
1-benzothiophen-2-yl-(2-methoxy-4,6-dimethylphenyl)methanamine
CID 106682258
1-(1-benzothiophen-2-yl)-2-(3,5-dimethylphenyl)-N-methylethanamine
CID 115800832

Frequently Asked Questions

What is the IUPAC name of [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite?
The IUPAC name of [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite (CID 140976702) is [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite.
What is the SMILES notation for [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite?
The canonical SMILES for [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite is Cc1cc(C(c2cc3ccccc3s2)c2cc(C)cc(C(C)(C)C)c2OCl)c(OCl)c(C(C)(C)C)c1.
What is the InChIKey of [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite?
The InChIKey is OPZZQNOPACTVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2O2S/c1-18-13-21(28(34-32)23(15-18)30(3,4)5)27(26-17-20-11-9-10-12-25(20)36-26)22-14-19(2)16-24(29(22)35-33)31(6,7)8/h9-17,27H,1-8H3.
What are the key properties of [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite?
[2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite has a molecular weight of 541.58 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-benzothiophen-2-yl-(3-tert-butyl-2-chlorooxy-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenyl] hypochlorite is sourced from PubChem (CID 140976702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).