[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine

C12H23FN2O2S — CID 115051331

IUPAC[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
SMILESNCC1(F)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H23FN2O2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2
InChIKeyOQONOARIVAJIIQ-UHFFFAOYSA-N
MW278.39 g/mol
LogP0.72
Rot. Bonds2

About [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine

[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine (PubChem CID 115051331) has the molecular formula C12H23FN2O2S and a molecular weight of 278.39 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
PubChem CID115051331
Molecular FormulaC12H23FN2O2S
Molecular Weight278.39 g/mol
Exact Mass278.15
IUPAC Name[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine
SMILESNCC1(F)CCCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H23FN2O2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2
InChIKeyOQONOARIVAJIIQ-UHFFFAOYSA-N
XLogP0.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine (CID 115051331) is [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine is NCC1(F)CCCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine?
The InChIKey is OQONOARIVAJIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2S/c13-12(10-14)4-1-6-15(7-5-12)11-2-8-18(16,17)9-3-11/h11H,1-10,14H2.
What are the key properties of [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine?
[1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine has a molecular weight of 278.39 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)-4-fluoroazepan-4-yl]methanamine is sourced from PubChem (CID 115051331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).