1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene

C8H7BrF2OS — CID 163198255

IUPAC1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene
SMILESCOc1cc(Br)c(F)c(F)c1SC
InChIInChI=1S/C8H7BrF2OS/c1-12-5-3-4(9)6(10)7(11)8(5)13-2/h3H,1-2H3
InChIKeyQAFCVPYSPIJOOG-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.46
Rot. Bonds2

About 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene

1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene (PubChem CID 163198255) has the molecular formula C8H7BrF2OS and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene
PubChem CID163198255
Molecular FormulaC8H7BrF2OS
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene
SMILESCOc1cc(Br)c(F)c(F)c1SC
InChIInChI=1S/C8H7BrF2OS/c1-12-5-3-4(9)6(10)7(11)8(5)13-2/h3H,1-2H3
InChIKeyQAFCVPYSPIJOOG-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dibromo-2,3-difluoro-4-methylsulfanylbenzene
CID 130862936
(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
CID 164890866
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
(4-bromo-2-fluoro-6-methoxy-3-trimethylsilylphenyl)-trimethylsilane
CID 86058304
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961
2-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)propan-2-ol
CID 117473013
(3-bromo-4-fluoro-5-methoxyphenyl)methanol
CID 84698241
1-bromo-3-fluoro-4,5-dimethoxy-2-propan-2-ylbenzene
CID 59135186
4-bromo-2-fluoro-3-(hydroxymethyl)-6-methoxyphenol
CID 117380249
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
CID 166108119

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene (CID 163198255) is 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene is COc1cc(Br)c(F)c(F)c1SC.
What is the InChIKey of 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene?
The InChIKey is QAFCVPYSPIJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS/c1-12-5-3-4(9)6(10)7(11)8(5)13-2/h3H,1-2H3.
What are the key properties of 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene?
1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene has a molecular weight of 269.11 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-5-methoxy-4-methylsulfanylbenzene is sourced from PubChem (CID 163198255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).