2-chloro-1,4-difluoro-3-methylsulfanylbenzene

C7H5ClF2S — CID 119011938

IUPAC2-chloro-1,4-difluoro-3-methylsulfanylbenzene
SMILESCSc1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H5ClF2S/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,1H3
InChIKeyAIYBEMUSVYOLJK-UHFFFAOYSA-N
MW194.63 g/mol
LogP3.34
Rot. Bonds1

About 2-chloro-1,4-difluoro-3-methylsulfanylbenzene

2-chloro-1,4-difluoro-3-methylsulfanylbenzene (PubChem CID 119011938) has the molecular formula C7H5ClF2S and a molecular weight of 194.63 g/mol. Its IUPAC name is 2-chloro-1,4-difluoro-3-methylsulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1,4-difluoro-3-methylsulfanylbenzene
PubChem CID119011938
Molecular FormulaC7H5ClF2S
Molecular Weight194.63 g/mol
Exact Mass193.98
IUPAC Name2-chloro-1,4-difluoro-3-methylsulfanylbenzene
SMILESCSc1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H5ClF2S/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,1H3
InChIKeyAIYBEMUSVYOLJK-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
CID 171367885
1,4-difluoro-2-methyl-3-methylsulfanylbenzene
CID 131075154
1,4-dichloro-2,3-bis(methylsulfanyl)naphthalene
CID 155647803
1,3-dichloro-4-fluoro-2-(trifluoromethylsulfanyl)benzene
CID 131143639
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
CID 131011058
1-chloro-2-ethoxy-4-fluoro-3-methylsulfanylbenzene
CID 164893633
1,3-dichloro-4-fluoro-2-methylbenzene
CID 11830014
1-bromo-2-chloro-3-ethylsulfanyl-4-fluorobenzene
CID 171367258
1,3,5-trichloro-2-methylsulfanylbenzene
CID 86135617
(2S)-1-(6-amino-2-chloro-3-fluorophenyl)sulfanylpropan-2-ol
CID 54444505
(3-chloro-4-fluoro-2-methylphenyl)phosphane
CID 178005191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-difluoro-3-methylsulfanylbenzene?
The IUPAC name of 2-chloro-1,4-difluoro-3-methylsulfanylbenzene (CID 119011938) is 2-chloro-1,4-difluoro-3-methylsulfanylbenzene.
What is the SMILES notation for 2-chloro-1,4-difluoro-3-methylsulfanylbenzene?
The canonical SMILES for 2-chloro-1,4-difluoro-3-methylsulfanylbenzene is CSc1c(F)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-1,4-difluoro-3-methylsulfanylbenzene?
The InChIKey is AIYBEMUSVYOLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2S/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,1H3.
What are the key properties of 2-chloro-1,4-difluoro-3-methylsulfanylbenzene?
2-chloro-1,4-difluoro-3-methylsulfanylbenzene has a molecular weight of 194.63 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-difluoro-3-methylsulfanylbenzene is sourced from PubChem (CID 119011938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).