N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C12H18F3NO3S — CID 97015873

IUPACN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)7-18-6-10(17)16-9-1-3-19-11(5-9)2-4-20-8-11/h9H,1-8H2,(H,16,17)/t9-,11+/m0/s1
InChIKeyUXZBMQIYOZPNBJ-GXSJLCMTSA-N
MW313.34 g/mol
LogP1.74
Rot. Bonds4

About N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 97015873) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID97015873
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC NameN-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)N[C@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)7-18-6-10(17)16-9-1-3-19-11(5-9)2-4-20-8-11/h9H,1-8H2,(H,16,17)/t9-,11+/m0/s1
InChIKeyUXZBMQIYOZPNBJ-GXSJLCMTSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
1-cycloheptyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97235483
2,2-difluoro-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)propan-1-ol
CID 106176597
[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 103151443
3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
CID 97013076
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202
[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)oxan-4-yl]methanol
CID 106297981
2-ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)butan-1-ol
CID 79903949
2-cyclopropyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)acetic acid
CID 79893976
N-(1-ethoxypropan-2-yl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895529
N-cyclohexyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898216
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637

Frequently Asked Questions

What is the IUPAC name of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 97015873) is N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)N[C@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is UXZBMQIYOZPNBJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)7-18-6-10(17)16-9-1-3-19-11(5-9)2-4-20-8-11/h9H,1-8H2,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 313.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 97015873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).