S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate

C12H12O4S — CID 23634812

IUPACS-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate
SMILESCc1ccc(SC(=O)[C@H]2OC(=O)O[C@H]2C)cc1
InChIInChI=1S/C12H12O4S/c1-7-3-5-9(6-4-7)17-11(13)10-8(2)15-12(14)16-10/h3-6,8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyRWENIOWUDHSKQQ-WPRPVWTQSA-N
MW252.29 g/mol
LogP2.54
Rot. Bonds2

About S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate

S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate (PubChem CID 23634812) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate
PubChem CID23634812
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC NameS-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate
SMILESCc1ccc(SC(=O)[C@H]2OC(=O)O[C@H]2C)cc1
InChIInChI=1S/C12H12O4S/c1-7-3-5-9(6-4-7)17-11(13)10-8(2)15-12(14)16-10/h3-6,8,10H,1-2H3/t8-,10-/m0/s1
InChIKeyRWENIOWUDHSKQQ-WPRPVWTQSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate (CID 23634812) is S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate is Cc1ccc(SC(=O)[C@H]2OC(=O)O[C@H]2C)cc1.
What is the InChIKey of S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate?
The InChIKey is RWENIOWUDHSKQQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-3-5-9(6-4-7)17-11(13)10-8(2)15-12(14)16-10/h3-6,8,10H,1-2H3/t8-,10-/m0/s1.
What are the key properties of S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate?
S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate has a molecular weight of 252.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (4S,5S)-5-methyl-2-oxo-1,3-dioxolane-4-carbothioate is sourced from PubChem (CID 23634812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).