1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene

C12H17FO2S — CID 106458393

IUPAC1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene
SMILESCC(C)COCCS(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-10(2)9-15-6-7-16(14)12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyBHCXFBFCWWVCFS-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.61
Rot. Bonds6

About 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene

1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene (PubChem CID 106458393) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene
PubChem CID106458393
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene
SMILESCC(C)COCCS(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-10(2)9-15-6-7-16(14)12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyBHCXFBFCWWVCFS-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859236
2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460069
1-(3-fluorophenyl)sulfinyl-3-methoxypropan-2-amine
CID 107508854
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
bis[[(S)-(3-fluorophenyl)sulfinyl]methoxy]-oxophosphanium
CID 175504461
2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457132
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
1-fluoro-3-(phenylmethoxymethylsulfinyl)benzene
CID 102940814
3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol
CID 114497118
4-ethoxy-2-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106459972
N-tert-butyl-2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457134
1-methyl-3-[(S)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859224

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene?
The IUPAC name of 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene (CID 106458393) is 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene.
What is the SMILES notation for 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene?
The canonical SMILES for 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene is CC(C)COCCS(=O)c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene?
The InChIKey is BHCXFBFCWWVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-10(2)9-15-6-7-16(14)12-5-3-4-11(13)8-12/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene?
1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene has a molecular weight of 244.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene is sourced from PubChem (CID 106458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).