1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene

C10H11BrF2S — CID 106270117

IUPAC1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
SMILESCCCSCc1c(F)ccc(Br)c1F
InChIInChI=1S/C10H11BrF2S/c1-2-5-14-6-7-9(12)4-3-8(11)10(7)13/h3-4H,2,5-6H2,1H3
InChIKeyNXDOXYOVOLTOHE-UHFFFAOYSA-N
MW281.16 g/mol
LogP4.37
Rot. Bonds4

About 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene

1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene (PubChem CID 106270117) has the molecular formula C10H11BrF2S and a molecular weight of 281.16 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
PubChem CID106270117
Molecular FormulaC10H11BrF2S
Molecular Weight281.16 g/mol
Exact Mass279.97
IUPAC Name1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
SMILESCCCSCc1c(F)ccc(Br)c1F
InChIInChI=1S/C10H11BrF2S/c1-2-5-14-6-7-9(12)4-3-8(11)10(7)13/h3-4H,2,5-6H2,1H3
InChIKeyNXDOXYOVOLTOHE-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003
1-bromo-3-[(3,5-dimethylphenyl)methylsulfanylmethyl]-2,4-difluorobenzene
CID 106270278
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
2-[(3-bromo-2,6-difluorophenyl)methylsulfanylmethyl]furan
CID 106270174
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313
(3-bromo-2,6-difluorophenyl)methyl N'-aminocarbamimidothioate
CID 106270613
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-2-amine
CID 106273555

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene (CID 106270117) is 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene is CCCSCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene?
The InChIKey is NXDOXYOVOLTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2S/c1-2-5-14-6-7-9(12)4-3-8(11)10(7)13/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene?
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene has a molecular weight of 281.16 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene is sourced from PubChem (CID 106270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).