2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene

C9H11BrOS — CID 142016625

IUPAC2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene
SMILESCOc1ccc(SC)cc1CBr
InChIInChI=1S/C9H11BrOS/c1-11-9-4-3-8(12-2)5-7(9)6-10/h3-5H,6H2,1-2H3
InChIKeyQJOJZJSVTWLETA-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.31
Rot. Bonds3

About 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene

2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene (PubChem CID 142016625) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene
PubChem CID142016625
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene
SMILESCOc1ccc(SC)cc1CBr
InChIInChI=1S/C9H11BrOS/c1-11-9-4-3-8(12-2)5-7(9)6-10/h3-5H,6H2,1-2H3
InChIKeyQJOJZJSVTWLETA-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[(2-methoxy-5-methylsulfanylphenyl)methyl]hydroxylamine
CID 117288802
O-[2-(2-methoxy-5-methylsulfanylphenyl)ethyl]hydroxylamine
CID 117304512
2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
2-(bromomethyl)-5-methylsulfanylaniline
CID 91881538
1-(2-methoxy-4-methylsulfanylphenyl)propan-2-ol
CID 117303281
1-methoxy-2-(3-methylbutoxy)-4-methylsulfanylbenzene
CID 91656797
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
2-methoxy-4-methylsulfanylphenol
CID 11423824
N-methoxy-1-(2-methoxy-4-methylsulfanylphenyl)methanamine
CID 117304523
2-(2-methoxy-5-methylsulfanylphenyl)propan-2-amine
CID 117302166
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene?
The IUPAC name of 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene (CID 142016625) is 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene?
The canonical SMILES for 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene is COc1ccc(SC)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene?
The InChIKey is QJOJZJSVTWLETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-11-9-4-3-8(12-2)5-7(9)6-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene?
2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene has a molecular weight of 247.16 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene is sourced from PubChem (CID 142016625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).