(2-bromo-6-methylphenyl)methanethiol

C8H9BrS — CID 58959751

IUPAC(2-bromo-6-methylphenyl)methanethiol
SMILESCc1cccc(Br)c1CS
InChIInChI=1S/C8H9BrS/c1-6-3-2-4-8(9)7(6)5-10/h2-4,10H,5H2,1H3
InChIKeyLDVSNNKMYKMOPM-UHFFFAOYSA-N
MW217.13 g/mol
LogP3.19
Rot. Bonds1

About (2-bromo-6-methylphenyl)methanethiol

(2-bromo-6-methylphenyl)methanethiol (PubChem CID 58959751) has the molecular formula C8H9BrS and a molecular weight of 217.13 g/mol. Its IUPAC name is (2-bromo-6-methylphenyl)methanethiol.

Molecular Properties

Compound Name(2-bromo-6-methylphenyl)methanethiol
PubChem CID58959751
Molecular FormulaC8H9BrS
Molecular Weight217.13 g/mol
Exact Mass215.96
IUPAC Name(2-bromo-6-methylphenyl)methanethiol
SMILESCc1cccc(Br)c1CS
InChIInChI=1S/C8H9BrS/c1-6-3-2-4-8(9)7(6)5-10/h2-4,10H,5H2,1H3
InChIKeyLDVSNNKMYKMOPM-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
(2-bromo-6-methylphenyl)methanesulfonamide
CID 130648675
1-bromo-3-methyl-2-(methylperoxymethyl)benzene
CID 54153864
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-bromo-2-(2-bromo-6-methylphenyl)-3-methylbenzene
CID 14113190
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
2-[(2-bromo-6-methylphenyl)methyl]-1H-imidazole
CID 58951728
3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 101219134
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
1-bromo-8-methylnaphthalene
CID 4250949
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-methylphenyl)methanethiol?
The IUPAC name of (2-bromo-6-methylphenyl)methanethiol (CID 58959751) is (2-bromo-6-methylphenyl)methanethiol.
What is the SMILES notation for (2-bromo-6-methylphenyl)methanethiol?
The canonical SMILES for (2-bromo-6-methylphenyl)methanethiol is Cc1cccc(Br)c1CS.
What is the InChIKey of (2-bromo-6-methylphenyl)methanethiol?
The InChIKey is LDVSNNKMYKMOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS/c1-6-3-2-4-8(9)7(6)5-10/h2-4,10H,5H2,1H3.
What are the key properties of (2-bromo-6-methylphenyl)methanethiol?
(2-bromo-6-methylphenyl)methanethiol has a molecular weight of 217.13 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methylphenyl)methanethiol is sourced from PubChem (CID 58959751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).