1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene

C11H15BrOS — CID 86697160

IUPAC1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
SMILESCSCCCOc1cccc(Br)c1C
InChIInChI=1S/C11H15BrOS/c1-9-10(12)5-3-6-11(9)13-7-4-8-14-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyKQTPPDSVGLBEPK-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.89
Rot. Bonds5

About 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene

1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene (PubChem CID 86697160) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
PubChem CID86697160
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
SMILESCSCCCOc1cccc(Br)c1C
InChIInChI=1S/C11H15BrOS/c1-9-10(12)5-3-6-11(9)13-7-4-8-14-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyKQTPPDSVGLBEPK-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-butoxy-2-methylbenzene
CID 148580780
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 170321333
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
CID 129019967
1-bromo-3-methoxy-2-methylbenzene
CID 18505255
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
1,3-dibutoxy-2-methylbenzene
CID 14475066
N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline
CID 101491479

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene?
The IUPAC name of 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene (CID 86697160) is 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene.
What is the SMILES notation for 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene?
The canonical SMILES for 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene is CSCCCOc1cccc(Br)c1C.
What is the InChIKey of 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene?
The InChIKey is KQTPPDSVGLBEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-9-10(12)5-3-6-11(9)13-7-4-8-14-2/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene?
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene has a molecular weight of 275.21 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene is sourced from PubChem (CID 86697160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).