sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate

C15H17NaO3S — CID 122589250

IUPACsodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
SMILESCC(C)(CC(=O)[S-])c1ccccc1OC(=O)C1CC1.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-15(2,9-13(16)19)11-5-3-4-6-12(11)18-14(17)10-7-8-10;/h3-6,10H,7-9H2,1-2H3,(H,16,19);/q;+1/p-1
InChIKeyPAMUOJDMLINMHU-UHFFFAOYSA-M
MW300.35 g/mol
LogP-0.25
Rot. Bonds5

About sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate

sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate (PubChem CID 122589250) has the molecular formula C15H17NaO3S and a molecular weight of 300.35 g/mol. Its IUPAC name is sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate.

Molecular Properties

Compound Namesodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
PubChem CID122589250
Molecular FormulaC15H17NaO3S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Namesodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
SMILESCC(C)(CC(=O)[S-])c1ccccc1OC(=O)C1CC1.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-15(2,9-13(16)19)11-5-3-4-6-12(11)18-14(17)10-7-8-10;/h3-6,10H,7-9H2,1-2H3,(H,16,19);/q;+1/p-1
InChIKeyPAMUOJDMLINMHU-UHFFFAOYSA-M
XLogP-0.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate?
The IUPAC name of sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate (CID 122589250) is sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate.
What is the SMILES notation for sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate?
The canonical SMILES for sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate is CC(C)(CC(=O)[S-])c1ccccc1OC(=O)C1CC1.[Na+].
What is the InChIKey of sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate?
The InChIKey is PAMUOJDMLINMHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S.Na/c1-15(2,9-13(16)19)11-5-3-4-6-12(11)18-14(17)10-7-8-10;/h3-6,10H,7-9H2,1-2H3,(H,16,19);/q;+1/p-1.
What are the key properties of sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate?
sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate has a molecular weight of 300.35 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate is sourced from PubChem (CID 122589250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).