(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane

C9H12FO2PS — CID 130182634

IUPAC(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane
SMILESCc1sc(C)c2c1OCC(F)(P)CO2
InChIInChI=1S/C9H12FO2PS/c1-5-7-8(6(2)14-5)12-4-9(10,13)3-11-7/h3-4,13H2,1-2H3
InChIKeyKOFQSKYTJJJMAW-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.68
Rot. Bonds

About (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane

(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane (PubChem CID 130182634) has the molecular formula C9H12FO2PS and a molecular weight of 234.23 g/mol. Its IUPAC name is (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane.

Molecular Properties

Compound Name(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane
PubChem CID130182634
Molecular FormulaC9H12FO2PS
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane
SMILESCc1sc(C)c2c1OCC(F)(P)CO2
InChIInChI=1S/C9H12FO2PS/c1-5-7-8(6(2)14-5)12-4-9(10,13)3-11-7/h3-4,13H2,1-2H3
InChIKeyKOFQSKYTJJJMAW-UHFFFAOYSA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane with MolForge

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Related Compounds

5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
5,7-Dimethyl-3-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 145344236
2,5-Dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
CID 145344251
3,3-Difluoro-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 145767323
Diethyl 3,3-bis(ethoxymethyl)-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 134814573
3,4-Dimethoxy-2,5-dimethylthiophene
CID 15640918
2,3,5,7-Tetramethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716601
3,5,7-Trimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716603
3,3,6,8-Tetramethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726170
3,3-Bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726171
3-(Methoxymethyl)-5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 20758015

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane?
The IUPAC name of (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane (CID 130182634) is (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane.
What is the SMILES notation for (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane?
The canonical SMILES for (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane is Cc1sc(C)c2c1OCC(F)(P)CO2.
What is the InChIKey of (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane?
The InChIKey is KOFQSKYTJJJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FO2PS/c1-5-7-8(6(2)14-5)12-4-9(10,13)3-11-7/h3-4,13H2,1-2H3.
What are the key properties of (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane?
(3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane has a molecular weight of 234.23 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane is sourced from PubChem (CID 130182634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).