8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine

C16H14ClFO3S — CID 97080033

IUPAC8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
SMILESO=[S@](Cc1ccccc1Cl)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H14ClFO3S/c17-15-4-2-1-3-11(15)8-22(19)9-13-6-14(18)5-12-7-20-10-21-16(12)13/h1-6H,7-10H2/t22-/m1/s1
InChIKeyBVWFMYZVMCOGOQ-JOCHJYFZSA-N
MW340.80 g/mol
LogP3.79
Rot. Bonds4

About 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine

8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine (PubChem CID 97080033) has the molecular formula C16H14ClFO3S and a molecular weight of 340.80 g/mol. Its IUPAC name is 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
PubChem CID97080033
Molecular FormulaC16H14ClFO3S
Molecular Weight340.80 g/mol
Exact Mass340.03
IUPAC Name8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine
SMILESO=[S@](Cc1ccccc1Cl)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H14ClFO3S/c17-15-4-2-1-3-11(15)8-22(19)9-13-6-14(18)5-12-7-20-10-21-16(12)13/h1-6H,7-10H2/t22-/m1/s1
InChIKeyBVWFMYZVMCOGOQ-JOCHJYFZSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine
CID 97018859
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine
CID 97020731
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119130526
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 55873109
3-(6-fluoro-4H-1,3-benzodioxin-8-yl)-N,N-dimethylpropan-1-amine
CID 170865915
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
8-[(2-chlorophenyl)methoxymethyl]-4H-1,3-benzodioxin-6-amine
CID 29062536
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine?
The IUPAC name of 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine (CID 97080033) is 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine is O=[S@](Cc1ccccc1Cl)Cc1cc(F)cc2c1OCOC2.
What is the InChIKey of 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine?
The InChIKey is BVWFMYZVMCOGOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H14ClFO3S/c17-15-4-2-1-3-11(15)8-22(19)9-13-6-14(18)5-12-7-20-10-21-16(12)13/h1-6H,7-10H2/t22-/m1/s1.
What are the key properties of 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine?
8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine has a molecular weight of 340.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-6-fluoro-4H-1,3-benzodioxine is sourced from PubChem (CID 97080033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).