1-bromo-2-(methylsulfanylmethyl)benzene

C8H9BrS — CID 4108138

IUPAC1-bromo-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1Br
InChIInChI=1S/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyFCHWSSFQNWMHKC-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.31
Rot. Bonds2

About 1-bromo-2-(methylsulfanylmethyl)benzene

1-bromo-2-(methylsulfanylmethyl)benzene (PubChem CID 4108138) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is 1-bromo-2-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(methylsulfanylmethyl)benzene
PubChem CID4108138
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name1-bromo-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1Br
InChIInChI=1S/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyFCHWSSFQNWMHKC-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethynyl-2-(methylsulfanylmethyl)benzene
CID 129210852
1-bromo-2-(prop-1-ynylsulfanylmethyl)benzene
CID 15485586
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
1-(2-bromophenyl)-3-methylsulfanylpropan-2-ol
CID 62692341
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
(2-bromophenyl)methylsulfanyl-ethyl-sulfanyl-sulfanylidene-λ5-phosphane
CID 88597187
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
3-[(2-bromophenyl)methylsulfanyl]propan-1-ol
CID 60730507
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
1-(2-bromophenyl)-5-methylsulfanylpentan-2-ol
CID 103089901

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2-(methylsulfanylmethyl)benzene (CID 4108138) is 1-bromo-2-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2-(methylsulfanylmethyl)benzene is CSCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(methylsulfanylmethyl)benzene?
The InChIKey is FCHWSSFQNWMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3.
What are the key properties of 1-bromo-2-(methylsulfanylmethyl)benzene?
1-bromo-2-(methylsulfanylmethyl)benzene has a molecular weight of 217.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 4108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).