3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H17NO4S — CID 87535196

IUPAC3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSN(C(=O)C1C2CCC(O2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-21-16(9-5-3-2-4-6-9)14(17)12-10-7-8-11(20-10)13(12)15(18)19/h2-6,10-13H,7-8H2,1H3,(H,18,19)
InChIKeyBBDBTSURWWRFNY-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.18
Rot. Bonds4

About 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 87535196) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID87535196
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSN(C(=O)C1C2CCC(O2)C1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-21-16(9-5-3-2-4-6-9)14(17)12-10-7-8-11(20-10)13(12)15(18)19/h2-6,10-13H,7-8H2,1H3,(H,18,19)
InChIKeyBBDBTSURWWRFNY-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 87535196) is 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CSN(C(=O)C1C2CCC(O2)C1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BBDBTSURWWRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-21-16(9-5-3-2-4-6-9)14(17)12-10-7-8-11(20-10)13(12)15(18)19/h2-6,10-13H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 87535196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).