1,2-difluoro-3-(sulfinylmethyl)benzene

C7H4F2OS — CID 173228076

IUPAC1,2-difluoro-3-(sulfinylmethyl)benzene
SMILESO=S=Cc1cccc(F)c1F
InChIInChI=1S/C7H4F2OS/c8-6-3-1-2-5(4-11-10)7(6)9/h1-4H
InChIKeyDZUHKLMGYSYDSY-UHFFFAOYSA-N
MW174.17 g/mol
LogP1.33
Rot. Bonds1

About 1,2-difluoro-3-(sulfinylmethyl)benzene

1,2-difluoro-3-(sulfinylmethyl)benzene (PubChem CID 173228076) has the molecular formula C7H4F2OS and a molecular weight of 174.17 g/mol. Its IUPAC name is 1,2-difluoro-3-(sulfinylmethyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-3-(sulfinylmethyl)benzene
PubChem CID173228076
Molecular FormulaC7H4F2OS
Molecular Weight174.17 g/mol
Exact Mass174.00
IUPAC Name1,2-difluoro-3-(sulfinylmethyl)benzene
SMILESO=S=Cc1cccc(F)c1F
InChIInChI=1S/C7H4F2OS/c8-6-3-1-2-5(4-11-10)7(6)9/h1-4H
InChIKeyDZUHKLMGYSYDSY-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluorobenzene
CID 15147
[(E)-2-(2,3-difluorophenyl)ethenyl]phosphonic acid
CID 155391982
1-chloro-2-(sulfinylmethyl)benzene
CID 154154148
(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
CID 103200058
1-[(E)-3-chloroprop-1-enyl]-2,3-difluorobenzene
CID 131874054
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
2-aminoacetic acid;2,3-difluorobenzaldehyde
CID 23295601
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
[(E)-(2,3-difluorophenyl)methylideneamino]urea
CID 10012988
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824784
1-(2,3-difluorophenyl)-N-(3,4-difluorophenyl)methanimine
CID 139199992

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(sulfinylmethyl)benzene?
The IUPAC name of 1,2-difluoro-3-(sulfinylmethyl)benzene (CID 173228076) is 1,2-difluoro-3-(sulfinylmethyl)benzene.
What is the SMILES notation for 1,2-difluoro-3-(sulfinylmethyl)benzene?
The canonical SMILES for 1,2-difluoro-3-(sulfinylmethyl)benzene is O=S=Cc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-(sulfinylmethyl)benzene?
The InChIKey is DZUHKLMGYSYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2OS/c8-6-3-1-2-5(4-11-10)7(6)9/h1-4H.
What are the key properties of 1,2-difluoro-3-(sulfinylmethyl)benzene?
1,2-difluoro-3-(sulfinylmethyl)benzene has a molecular weight of 174.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(sulfinylmethyl)benzene is sourced from PubChem (CID 173228076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).