1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane

C45H57BBr2O6S5 — CID 159529423

IUPAC1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
SMILESCSc1ccc(Br)c(C)c1.CSc1cccc(C)c1.Cc1cc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(S(C)(=O)=O)ccc1Br.Cc1cccc(S)c1
InChIInChI=1S/C14H21BO4S.C8H9BrO2S.C8H9BrS.C8H10S.C7H8S/c1-10-9-11(20(6,16)17)7-8-12(10)15-18-13(2,3)14(4,5)19-15;1-6-5-7(12(2,10)11)3-4-8(6)9;1-6-5-7(10-2)3-4-8(6)9;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6/h7-9H,1-6H3;3-5H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-5,8H,1H3
InChIKeyMCULMBMMJBAJCV-UHFFFAOYSA-N
MW1024.90 g/mol
LogP12.34
Rot. Bonds5

About 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane

1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane (PubChem CID 159529423) has the molecular formula C45H57BBr2O6S5 and a molecular weight of 1024.90 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
PubChem CID159529423
Molecular FormulaC45H57BBr2O6S5
Molecular Weight1024.90 g/mol
Exact Mass1022.12
IUPAC Name1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
SMILESCSc1ccc(Br)c(C)c1.CSc1cccc(C)c1.Cc1cc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(S(C)(=O)=O)ccc1Br.Cc1cccc(S)c1
InChIInChI=1S/C14H21BO4S.C8H9BrO2S.C8H9BrS.C8H10S.C7H8S/c1-10-9-11(20(6,16)17)7-8-12(10)15-18-13(2,3)14(4,5)19-15;1-6-5-7(12(2,10)11)3-4-8(6)9;1-6-5-7(10-2)3-4-8(6)9;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6/h7-9H,1-6H3;3-5H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-5,8H,1H3
InChIKeyMCULMBMMJBAJCV-UHFFFAOYSA-N
XLogP12.34
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.90
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane (CID 159529423) is 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane is CSc1ccc(Br)c(C)c1.CSc1cccc(C)c1.Cc1cc(S(C)(=O)=O)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(S(C)(=O)=O)ccc1Br.Cc1cccc(S)c1.
What is the InChIKey of 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane?
The InChIKey is MCULMBMMJBAJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S.C8H9BrO2S.C8H9BrS.C8H10S.C7H8S/c1-10-9-11(20(6,16)17)7-8-12(10)15-18-13(2,3)14(4,5)19-15;1-6-5-7(12(2,10)11)3-4-8(6)9;1-6-5-7(10-2)3-4-8(6)9;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6/h7-9H,1-6H3;3-5H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-5,8H,1H3.
What are the key properties of 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane?
1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane has a molecular weight of 1024.90 g/mol, XLogP of 12.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-methylsulfanylbenzene;1-bromo-2-methyl-4-methylsulfonylbenzene;3-methylbenzenethiol;1-methyl-3-methylsulfanylbenzene;4,4,5,5-tetramethyl-2-(2-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159529423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).