2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane

C12H10FNO3S — CID 123829257

IUPAC2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane
SMILESO=NCc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H10FNO3S/c13-8-3-1-2-7-10(12-16-4-5-17-12)9(6-14-15)18-11(7)8/h1-3,12H,4-6H2
InChIKeyLFMJBYODWLMCME-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.35
Rot. Bonds3

About 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane

2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane (PubChem CID 123829257) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane
PubChem CID123829257
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane
SMILESO=NCc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H10FNO3S/c13-8-3-1-2-7-10(12-16-4-5-17-12)9(6-14-15)18-11(7)8/h1-3,12H,4-6H2
InChIKeyLFMJBYODWLMCME-UHFFFAOYSA-N
XLogP3.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane?
The IUPAC name of 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane (CID 123829257) is 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane?
The canonical SMILES for 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane is O=NCc1sc2c(F)cccc2c1C1OCCO1.
What is the InChIKey of 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane?
The InChIKey is LFMJBYODWLMCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-8-3-1-2-7-10(12-16-4-5-17-12)9(6-14-15)18-11(7)8/h1-3,12H,4-6H2.
What are the key properties of 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane?
2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane has a molecular weight of 267.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-2-(nitrosomethyl)-1-benzothiophen-3-yl]-1,3-dioxolane is sourced from PubChem (CID 123829257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).