(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid

C12H14N2O3S — CID 87513329

IUPAC(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid
SMILESO=C(O)NC12OC1NCCSC2c1ccccc1
InChIInChI=1S/C12H14N2O3S/c15-11(16)14-12-9(8-4-2-1-3-5-8)18-7-6-13-10(12)17-12/h1-5,9-10,13-14H,6-7H2,(H,15,16)
InChIKeyPTAXJMYSGBVBJA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.38
Rot. Bonds2

About (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid

(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid (PubChem CID 87513329) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid.

Molecular Properties

Compound Name(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid
PubChem CID87513329
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid
SMILESO=C(O)NC12OC1NCCSC2c1ccccc1
InChIInChI=1S/C12H14N2O3S/c15-11(16)14-12-9(8-4-2-1-3-5-8)18-7-6-13-10(12)17-12/h1-5,9-10,13-14H,6-7H2,(H,15,16)
InChIKeyPTAXJMYSGBVBJA-UHFFFAOYSA-N
XLogP1.38
TPSA73.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid?
The IUPAC name of (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid (CID 87513329) is (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid.
What is the SMILES notation for (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid?
The canonical SMILES for (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid is O=C(O)NC12OC1NCCSC2c1ccccc1.
What is the InChIKey of (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid?
The InChIKey is PTAXJMYSGBVBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(16)14-12-9(8-4-2-1-3-5-8)18-7-6-13-10(12)17-12/h1-5,9-10,13-14H,6-7H2,(H,15,16).
What are the key properties of (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid?
(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid has a molecular weight of 266.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid is sourced from PubChem (CID 87513329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).