3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine

C9H18FNO2S — CID 105480911

IUPAC3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine
SMILESCC(N)C(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c1-7(11)9(2,10)8-3-5-14(12,13)6-4-8/h7-8H,3-6,11H2,1-2H3
InChIKeyKKJMNJCXWWJPTM-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.89
Rot. Bonds2

About 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine

3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine (PubChem CID 105480911) has the molecular formula C9H18FNO2S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine
PubChem CID105480911
Molecular FormulaC9H18FNO2S
Molecular Weight223.31 g/mol
Exact Mass223.10
IUPAC Name3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine
SMILESCC(N)C(C)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18FNO2S/c1-7(11)9(2,10)8-3-5-14(12,13)6-4-8/h7-8H,3-6,11H2,1-2H3
InChIKeyKKJMNJCXWWJPTM-UHFFFAOYSA-N
XLogP0.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine (CID 105480911) is 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine is CC(N)C(C)(F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine?
The InChIKey is KKJMNJCXWWJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2S/c1-7(11)9(2,10)8-3-5-14(12,13)6-4-8/h7-8H,3-6,11H2,1-2H3.
What are the key properties of 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine?
3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine has a molecular weight of 223.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-3-fluorobutan-2-amine is sourced from PubChem (CID 105480911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).