1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene

C19H22BrFS — CID 19042065

IUPAC1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(CCCCCBr)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22BrFS/c1-15-6-12-18(13-7-15)22-19(5-3-2-4-14-20)16-8-10-17(21)11-9-16/h6-13,19H,2-5,14H2,1H3
InChIKeyMWNZEITVYOKWRM-UHFFFAOYSA-N
MW381.35 g/mol
LogP6.92
Rot. Bonds8

About 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene

1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene (PubChem CID 19042065) has the molecular formula C19H22BrFS and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene
PubChem CID19042065
Molecular FormulaC19H22BrFS
Molecular Weight381.35 g/mol
Exact Mass380.06
IUPAC Name1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(CCCCCBr)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22BrFS/c1-15-6-12-18(13-7-15)22-19(5-3-2-4-14-20)16-8-10-17(21)11-9-16/h6-13,19H,2-5,14H2,1H3
InChIKeyMWNZEITVYOKWRM-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene (CID 19042065) is 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene is Cc1ccc(SC(CCCCCBr)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene?
The InChIKey is MWNZEITVYOKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFS/c1-15-6-12-18(13-7-15)22-19(5-3-2-4-14-20)16-8-10-17(21)11-9-16/h6-13,19H,2-5,14H2,1H3.
What are the key properties of 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene?
1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene has a molecular weight of 381.35 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(4-fluorophenyl)hexyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 19042065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).