(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane

C10H17F2NS — CID 97112274

IUPAC(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane
SMILESFC(F)[C@@H]1CCS[C@]12CCCNCC2
InChIInChI=1S/C10H17F2NS/c11-9(12)8-2-7-14-10(8)3-1-5-13-6-4-10/h8-9,13H,1-7H2/t8-,10-/m0/s1
InChIKeyQQVDGRLQNQOCIN-WPRPVWTQSA-N
MW221.32 g/mol
LogP2.52
Rot. Bonds1

About (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane

(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane (PubChem CID 97112274) has the molecular formula C10H17F2NS and a molecular weight of 221.32 g/mol. Its IUPAC name is (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane
PubChem CID97112274
Molecular FormulaC10H17F2NS
Molecular Weight221.32 g/mol
Exact Mass221.10
IUPAC Name(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane
SMILESFC(F)[C@@H]1CCS[C@]12CCCNCC2
InChIInChI=1S/C10H17F2NS/c11-9(12)8-2-7-14-10(8)3-1-5-13-6-4-10/h8-9,13H,1-7H2/t8-,10-/m0/s1
InChIKeyQQVDGRLQNQOCIN-WPRPVWTQSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Difluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71305913
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
4-(Difluoromethyl)-1-thia-9-azaspiro[4.6]undecane
CID 71306081
4-(Difluoromethyl)-1-thia-8-azaspiro[4.5]decane
CID 71306123
4-(Fluoromethyl)-1-thia-9-azaspiro[4.6]undecane
CID 71306131
4-(Difluoromethyl)-1-thia-7-azaspiro[4.4]nonane
CID 71306166
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194
(4R,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane
CID 97112278
(4S,5S)-4-(Fluoromethyl)-1-thia-8-azaspiro[4.6]undecane
CID 97112375
N-ethyl-4,4,4-trifluoro-1-(thiolan-3-yl)butan-1-amine
CID 105156362
4,4,4-trifluoro-N-propyl-1-(thiolan-3-yl)butan-1-amine
CID 105156370
3-fluoro-N-methyl-3-(thiolan-3-yl)butan-1-amine
CID 105445593

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane?
The IUPAC name of (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane (CID 97112274) is (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane.
What is the SMILES notation for (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane?
The canonical SMILES for (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane is FC(F)[C@@H]1CCS[C@]12CCCNCC2.
What is the InChIKey of (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane?
The InChIKey is QQVDGRLQNQOCIN-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H17F2NS/c11-9(12)8-2-7-14-10(8)3-1-5-13-6-4-10/h8-9,13H,1-7H2/t8-,10-/m0/s1.
What are the key properties of (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane?
(4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane has a molecular weight of 221.32 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(difluoromethyl)-1-thia-9-azaspiro[4.6]undecane is sourced from PubChem (CID 97112274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).