(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide

C8H14FNO2S — CID 97112364

IUPAC(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](CF)[C@]12CCNC2
InChIInChI=1S/C8H14FNO2S/c9-5-7-1-4-13(11,12)8(7)2-3-10-6-8/h7,10H,1-6H2/t7-,8-/m1/s1
InChIKeyUNEQUNPYLJMRER-HTQZYQBOSA-N
MW207.27 g/mol
LogP0.12
Rot. Bonds1

About (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide

(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide (PubChem CID 97112364) has the molecular formula C8H14FNO2S and a molecular weight of 207.27 g/mol. Its IUPAC name is (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide.

Molecular Properties

Compound Name(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
PubChem CID97112364
Molecular FormulaC8H14FNO2S
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](CF)[C@]12CCNC2
InChIInChI=1S/C8H14FNO2S/c9-5-7-1-4-13(11,12)8(7)2-3-10-6-8/h7,10H,1-6H2/t7-,8-/m1/s1
InChIKeyUNEQUNPYLJMRER-HTQZYQBOSA-N
XLogP0.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1Lambda6-thia-7-azaspiro(4.4)nonane-1,1-dione hydrochloride
CID 126835881
7Lambda6-thia-1-azaspiro[4.4]nonane-7,7-dione hydrochloride
CID 115027703
1Lambda6-thia-7-azaspiro[4.4]nonane-1,1-dione
CID 105436280
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
4-(Difluoromethyl)-1lambda6-thia-8-azaspiro[4.5]decane 1,1-dioxide
CID 71306011
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
4-(Difluoromethyl)-1lambda6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
CID 71306075
4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.5]decane-1,1-dione
CID 71306082
4-(Fluoromethyl)-1lambda6-thia-7-azaspiro[4.4]nonane 1,1-dioxide
CID 71306124
4-(Fluoromethyl)-1-thia-7-azaspiro[4.4]nonane
CID 71306211
3-[2-(Fluoromethylsulfonyl)ethyl]pyrrolidine
CID 84720548
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide?
The IUPAC name of (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide (CID 97112364) is (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide.
What is the SMILES notation for (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide?
The canonical SMILES for (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide is O=S1(=O)CC[C@H](CF)[C@]12CCNC2.
What is the InChIKey of (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide?
The InChIKey is UNEQUNPYLJMRER-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14FNO2S/c9-5-7-1-4-13(11,12)8(7)2-3-10-6-8/h7,10H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide?
(4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide has a molecular weight of 207.27 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(fluoromethyl)-1λ6-thia-7-azaspiro[4.4]nonane 1,1-dioxide is sourced from PubChem (CID 97112364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).