[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate

C12H14O4S — CID 40530092

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H14O4S/c1-9-2-4-10(5-3-9)12(13)16-11-6-7-17(14,15)8-11/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyFYAFNPRNIVPZPK-NSHDSACASA-N
MW254.31 g/mol
LogP1.34
Rot. Bonds2

About [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate

[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate (PubChem CID 40530092) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
PubChem CID40530092
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H14O4S/c1-9-2-4-10(5-3-9)12(13)16-11-6-7-17(14,15)8-11/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyFYAFNPRNIVPZPK-NSHDSACASA-N
XLogP1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
CID 61314348
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(1,1-dioxothiolan-3-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 71900579
(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate
CID 71988158
(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
CID 86779390
(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
CID 3129050
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61320542
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate (CID 40530092) is [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate?
The InChIKey is FYAFNPRNIVPZPK-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O4S/c1-9-2-4-10(5-3-9)12(13)16-11-6-7-17(14,15)8-11/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate?
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate has a molecular weight of 254.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 40530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).