2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate

C10H15FO3S2 — CID 144568273

IUPAC2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate
SMILESCS(=O)OCCS(=O)CC1=CCCC(F)=C1
InChIInChI=1S/C10H15FO3S2/c1-15(12)14-5-6-16(13)8-9-3-2-4-10(11)7-9/h3,7H,2,4-6,8H2,1H3
InChIKeyGUEUZZJVTNVZIO-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.62
Rot. Bonds6

About 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate

2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate (PubChem CID 144568273) has the molecular formula C10H15FO3S2 and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate.

Molecular Properties

Compound Name2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate
PubChem CID144568273
Molecular FormulaC10H15FO3S2
Molecular Weight266.36 g/mol
Exact Mass266.04
IUPAC Name2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate
SMILESCS(=O)OCCS(=O)CC1=CCCC(F)=C1
InChIInChI=1S/C10H15FO3S2/c1-15(12)14-5-6-16(13)8-9-3-2-4-10(11)7-9/h3,7H,2,4-6,8H2,1H3
InChIKeyGUEUZZJVTNVZIO-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-Fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
CID 140988573
3-Fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene
CID 163856739
2-(3-Methoxypropylsulfinylmethyl)cyclohexa-1,3-diene
CID 170732564

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate?
The IUPAC name of 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate (CID 144568273) is 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate.
What is the SMILES notation for 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate?
The canonical SMILES for 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate is CS(=O)OCCS(=O)CC1=CCCC(F)=C1.
What is the InChIKey of 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate?
The InChIKey is GUEUZZJVTNVZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO3S2/c1-15(12)14-5-6-16(13)8-9-3-2-4-10(11)7-9/h3,7H,2,4-6,8H2,1H3.
What are the key properties of 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate?
2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate has a molecular weight of 266.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate is sourced from PubChem (CID 144568273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).