[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate

C14H18O4S — CID 95974361

IUPAC[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)O[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18O4S/c1-11-5-2-3-6-12(11)9-14(15)18-13-7-4-8-19(16,17)10-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1
InChIKeyCRXKOLRQGJOJHM-ZDUSSCGKSA-N
MW282.36 g/mol
LogP1.66
Rot. Bonds3

About [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate

[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate (PubChem CID 95974361) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate
PubChem CID95974361
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)O[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18O4S/c1-11-5-2-3-6-12(11)9-14(15)18-13-7-4-8-19(16,17)10-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1
InChIKeyCRXKOLRQGJOJHM-ZDUSSCGKSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate?
The IUPAC name of [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate (CID 95974361) is [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate.
What is the SMILES notation for [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate?
The canonical SMILES for [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)O[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate?
The InChIKey is CRXKOLRQGJOJHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11-5-2-3-6-12(11)9-14(15)18-13-7-4-8-19(16,17)10-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate?
[(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate has a molecular weight of 282.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothian-3-yl] 2-(2-methylphenyl)acetate is sourced from PubChem (CID 95974361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).