3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide

C12H14FNO2S — CID 83922500

IUPAC3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
SMILESCC(CC(N)=S)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C12H14FNO2S/c1-7(4-12(14)17)8-5-10-11(6-9(8)13)16-3-2-15-10/h5-7H,2-4H2,1H3,(H2,14,17)
InChIKeyJXMKHEKAVKPAFQ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.38
Rot. Bonds3

About 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide

3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide (PubChem CID 83922500) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide.

Molecular Properties

Compound Name3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
PubChem CID83922500
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
SMILESCC(CC(N)=S)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C12H14FNO2S/c1-7(4-12(14)17)8-5-10-11(6-9(8)13)16-3-2-15-10/h5-7H,2-4H2,1H3,(H2,14,17)
InChIKeyJXMKHEKAVKPAFQ-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922551
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
1-amino-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)hexan-2-ol
CID 83922559
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
6-fluoro-7-[(Z)-non-6-en-4-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922545
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide?
The IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide (CID 83922500) is 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide.
What is the SMILES notation for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide?
The canonical SMILES for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide is CC(CC(N)=S)c1cc2c(cc1F)OCCO2.
What is the InChIKey of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide?
The InChIKey is JXMKHEKAVKPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-7(4-12(14)17)8-5-10-11(6-9(8)13)16-3-2-15-10/h5-7H,2-4H2,1H3,(H2,14,17).
What are the key properties of 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide?
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide has a molecular weight of 255.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide is sourced from PubChem (CID 83922500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).