3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid

C15H16F2N2O3S — CID 87197729

IUPAC3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C15H16F2N2O3S/c16-11-2-1-10(7-12(11)17)8-19-9-15(22-13(19)20)3-5-18(6-4-15)14(21)23/h1-2,7H,3-6,8-9H2,(H,21,23)
InChIKeyVNXAZGLNRWMWAN-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.80
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid

3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid (PubChem CID 87197729) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
PubChem CID87197729
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C15H16F2N2O3S/c16-11-2-1-10(7-12(11)17)8-19-9-15(22-13(19)20)3-5-18(6-4-15)14(21)23/h1-2,7H,3-6,8-9H2,(H,21,23)
InChIKeyVNXAZGLNRWMWAN-UHFFFAOYSA-N
XLogP2.80
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid (CID 87197729) is 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid is O=C(S)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The InChIKey is VNXAZGLNRWMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c16-11-2-1-10(7-12(11)17)8-19-9-15(22-13(19)20)3-5-18(6-4-15)14(21)23/h1-2,7H,3-6,8-9H2,(H,21,23).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid has a molecular weight of 342.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid is sourced from PubChem (CID 87197729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).