(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate

C12H12O4S — CID 174440245

IUPAC(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
SMILESO=C(OC(=O)[C@H]1CCCO1)c1ccc(S)cc1
InChIInChI=1S/C12H12O4S/c13-11(8-3-5-9(17)6-4-8)16-12(14)10-2-1-7-15-10/h3-6,10,17H,1-2,7H2/t10-/m1/s1
InChIKeyRQYSIIDPMKURRK-SNVBAGLBSA-N
MW252.29 g/mol
LogP1.84
Rot. Bonds2

About (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate

(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate (PubChem CID 174440245) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
PubChem CID174440245
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate
SMILESO=C(OC(=O)[C@H]1CCCO1)c1ccc(S)cc1
InChIInChI=1S/C12H12O4S/c13-11(8-3-5-9(17)6-4-8)16-12(14)10-2-1-7-15-10/h3-6,10,17H,1-2,7H2/t10-/m1/s1
InChIKeyRQYSIIDPMKURRK-SNVBAGLBSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
[amino-(4-chlorophenyl)methylidene]-(oxolane-2-carbonyloxy)azanium
CID 3517058
2,2-dimethylpropanoyl oxane-2-carboxylate
CID 175186788
(4-tert-butylphenyl)-(oxolan-2-yl)methanone
CID 43160044
(2-acetyl-5-methoxyphenyl) (2R)-oxolane-2-carboxylate
CID 124504616
(4-hydroxyphenyl)-(oxan-2-yl)methanone
CID 67839565
prop-2-enyl (2S)-oxolane-2-carboxylate
CID 93497313
N-[4-(oxolane-2-carbonyl)phenyl]acetamide
CID 43160165
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
azanium (2R)-oxolane-2-carboxylate
CID 141340270

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate?
The IUPAC name of (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate (CID 174440245) is (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate.
What is the SMILES notation for (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate?
The canonical SMILES for (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate is O=C(OC(=O)[C@H]1CCCO1)c1ccc(S)cc1.
What is the InChIKey of (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate?
The InChIKey is RQYSIIDPMKURRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12O4S/c13-11(8-3-5-9(17)6-4-8)16-12(14)10-2-1-7-15-10/h3-6,10,17H,1-2,7H2/t10-/m1/s1.
What are the key properties of (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate?
(4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylbenzoyl) (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 174440245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).