2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene

C13H17BrOS — CID 170743979

IUPAC2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
SMILESCOc1ccc(SC2CCCCC2)cc1Br
InChIInChI=1S/C13H17BrOS/c1-15-13-8-7-11(9-12(13)14)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
InChIKeyBDBQDSBGACSHIQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.88
Rot. Bonds3

About 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene

2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene (PubChem CID 170743979) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
PubChem CID170743979
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
SMILESCOc1ccc(SC2CCCCC2)cc1Br
InChIInChI=1S/C13H17BrOS/c1-15-13-8-7-11(9-12(13)14)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
InChIKeyBDBQDSBGACSHIQ-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene?
The IUPAC name of 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene (CID 170743979) is 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene is COc1ccc(SC2CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene?
The InChIKey is BDBQDSBGACSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-15-13-8-7-11(9-12(13)14)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3.
What are the key properties of 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene?
2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene has a molecular weight of 301.25 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene is sourced from PubChem (CID 170743979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).