2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene

C11H15BrOS — CID 117221433

IUPAC2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(CSC(C)C)c(Br)c1
InChIInChI=1S/C11H15BrOS/c1-8(2)14-7-9-4-5-10(13-3)6-11(9)12/h4-6,8H,7H2,1-3H3
InChIKeyVIBSWRVPMKHMLY-UHFFFAOYSA-N
MW275.21 g/mol
LogP4.10
Rot. Bonds4

About 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene

2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene (PubChem CID 117221433) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
PubChem CID117221433
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
SMILESCOc1ccc(CSC(C)C)c(Br)c1
InChIInChI=1S/C11H15BrOS/c1-8(2)14-7-9-4-5-10(13-3)6-11(9)12/h4-6,8H,7H2,1-3H3
InChIKeyVIBSWRVPMKHMLY-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59138230
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2-bromo-1-ethyl-4-methoxybenzene
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3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
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CID 18624207
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CID 130534302
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2-(2-bromo-4-methoxyphenyl)ethanethioamide
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CID 174497645
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene?
The IUPAC name of 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene (CID 117221433) is 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene.
What is the SMILES notation for 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene?
The canonical SMILES for 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene is COc1ccc(CSC(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene?
The InChIKey is VIBSWRVPMKHMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-8(2)14-7-9-4-5-10(13-3)6-11(9)12/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene?
2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene has a molecular weight of 275.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene is sourced from PubChem (CID 117221433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).