3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde

C14H9BrF2OS — CID 114166061

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9BrF2OS/c15-12-4-5-13(16)11(14(12)17)8-19-10-3-1-2-9(6-10)7-18/h1-7H,8H2
InChIKeyCHWDCNQRQGVKHL-UHFFFAOYSA-N
MW343.19 g/mol
LogP4.83
Rot. Bonds4

About 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde (PubChem CID 114166061) has the molecular formula C14H9BrF2OS and a molecular weight of 343.19 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde
PubChem CID114166061
Molecular FormulaC14H9BrF2OS
Molecular Weight343.19 g/mol
Exact Mass341.95
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C14H9BrF2OS/c15-12-4-5-13(16)11(14(12)17)8-19-10-3-1-2-9(6-10)7-18/h1-7H,8H2
InChIKeyCHWDCNQRQGVKHL-UHFFFAOYSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
1-(4-Bromophenyl)-3-((2,3,4,5,6-pentafluorophenyl)thio)-1-propanone
CID 4088693
1-(4-Bromophenyl)-3-[(4-fluorophenyl)sulfanyl]-1-propanone
CID 4230454
3-[(4-Bromophenyl)sulfanyl]-1-(4-fluorophenyl)-1-propanone
CID 5005182
1-(3-Bromo-4-fluorophenyl)-2-phenylsulfanylpent-4-en-1-one
CID 134958563
2-(3-Bromophenyl)sulfanyl-2-fluoro-1-phenylethanone
CID 162404382
S-phenyl 4-bromobenzothioate
CID 4507864
2-(4-Bromophenyl)sulfanylbenzaldehyde
CID 15132122
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038
S-phenyl 3-bromobenzothioate
CID 129746031
4-(2-Bromophenyl)sulfanyl-3-(trifluoromethyl)benzaldehyde
CID 18630806
2-Benzylsulfanyl-4-fluorobenzaldehyde
CID 21757034

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde (CID 114166061) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde?
The InChIKey is CHWDCNQRQGVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2OS/c15-12-4-5-13(16)11(14(12)17)8-19-10-3-1-2-9(6-10)7-18/h1-7H,8H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde?
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde has a molecular weight of 343.19 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 114166061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).