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

C15H17FN2O3S — CID 87197741

IUPAC3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)CN(Cc1ccccc1F)C(=O)O2
InChIInChI=1S/C15H17FN2O3S/c16-12-4-2-1-3-11(12)9-18-10-15(21-13(18)19)5-7-17(8-6-15)14(20)22/h1-4H,5-10H2,(H,20,22)
InChIKeyDQDAVEKDFLDBNW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.66
Rot. Bonds2

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

3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid (PubChem CID 87197741) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
PubChem CID87197741
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)CN(Cc1ccccc1F)C(=O)O2
InChIInChI=1S/C15H17FN2O3S/c16-12-4-2-1-3-11(12)9-18-10-15(21-13(18)19)5-7-17(8-6-15)14(20)22/h1-4H,5-10H2,(H,20,22)
InChIKeyDQDAVEKDFLDBNW-UHFFFAOYSA-N
XLogP2.66
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.66
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-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid (CID 87197741) is 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid is O=C(S)N1CCC2(CC1)CN(Cc1ccccc1F)C(=O)O2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
The InChIKey is DQDAVEKDFLDBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c16-12-4-2-1-3-11(12)9-18-10-15(21-13(18)19)5-7-17(8-6-15)14(20)22/h1-4H,5-10H2,(H,20,22).
What are the key properties of 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid?
3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid has a molecular weight of 324.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid is sourced from PubChem (CID 87197741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).