1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene

C12H15BrOS — CID 90046810

IUPAC1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene
SMILESCOCC1(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H15BrOS/c1-14-8-12(6-7-12)9-15-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyVGOAKZCDDXRWNT-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.97
Rot. Bonds5

About 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene

1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene (PubChem CID 90046810) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene
PubChem CID90046810
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene
SMILESCOCC1(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H15BrOS/c1-14-8-12(6-7-12)9-15-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyVGOAKZCDDXRWNT-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene?
The IUPAC name of 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene (CID 90046810) is 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene?
The canonical SMILES for 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene is COCC1(CSc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene?
The InChIKey is VGOAKZCDDXRWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-14-8-12(6-7-12)9-15-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene?
1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene has a molecular weight of 287.22 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[1-(methoxymethyl)cyclopropyl]methylsulfanyl]benzene is sourced from PubChem (CID 90046810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).