4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene

C16H16F4O2S2 — CID 159777403

IUPAC4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene
SMILESCCS(=O)(=O)c1ccc(F)c(F)c1.CCSc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O2S.C8H8F2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6;1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2H2,1H3;3-5H,2H2,1H3
InChIKeyNGXOXJLPOCQMKK-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.84
Rot. Bonds4

About 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene

4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene (PubChem CID 159777403) has the molecular formula C16H16F4O2S2 and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene.

Molecular Properties

Compound Name4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene
PubChem CID159777403
Molecular FormulaC16H16F4O2S2
Molecular Weight380.43 g/mol
Exact Mass380.05
IUPAC Name4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene
SMILESCCS(=O)(=O)c1ccc(F)c(F)c1.CCSc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O2S.C8H8F2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6;1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2H2,1H3;3-5H,2H2,1H3
InChIKeyNGXOXJLPOCQMKK-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55220710
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CID 115474689
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
1-chloro-4-ethylsulfanylbenzene
CID 5324154
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
CID 51285177
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene?
The IUPAC name of 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene (CID 159777403) is 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene.
What is the SMILES notation for 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene?
The canonical SMILES for 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene is CCS(=O)(=O)c1ccc(F)c(F)c1.CCSc1ccc(F)c(F)c1.
What is the InChIKey of 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene?
The InChIKey is NGXOXJLPOCQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S.C8H8F2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6;1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene?
4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene has a molecular weight of 380.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene is sourced from PubChem (CID 159777403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).