4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid

C10H14O3S — CID 15913578

IUPAC4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
SMILESCC12CCC(C(=O)S)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3S/c1-8(2)9(3)4-5-10(8,7(12)14)13-6(9)11/h4-5H2,1-3H3,(H,12,14)
InChIKeyDXYLGBOPUPAYRK-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.56
Rot. Bonds1

About 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid

4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid (PubChem CID 15913578) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
PubChem CID15913578
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
SMILESCC12CCC(C(=O)S)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3S/c1-8(2)9(3)4-5-10(8,7(12)14)13-6(9)11/h4-5H2,1-3H3,(H,12,14)
InChIKeyDXYLGBOPUPAYRK-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.56
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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Related Compounds

(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 98135831
(1R,4R)-4,7,7-trimethyl-3-oxo-N-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 50904550
(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142919
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[5-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]pentyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6574728

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid?
The IUPAC name of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid (CID 15913578) is 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid is CC12CCC(C(=O)S)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid?
The InChIKey is DXYLGBOPUPAYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-8(2)9(3)4-5-10(8,7(12)14)13-6(9)11/h4-5H2,1-3H3,(H,12,14).
What are the key properties of 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid?
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid has a molecular weight of 214.29 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid is sourced from PubChem (CID 15913578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).