[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate

C14H14O4S2 — CID 7744410

IUPAC[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H14O4S2/c15-12(18-11-5-6-17-13(11)16)9-1-3-10(4-2-9)14-19-7-8-20-14/h1-4,11,14H,5-8H2/t11-/m0/s1
InChIKeyKJARRYSCWJSFLS-NSHDSACASA-N
MW310.40 g/mol
LogP2.64
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744410) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744410
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H14O4S2/c15-12(18-11-5-6-17-13(11)16)9-1-3-10(4-2-9)14-19-7-8-20-14/h1-4,11,14H,5-8H2/t11-/m0/s1
InChIKeyKJARRYSCWJSFLS-NSHDSACASA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744410) is [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(O[C@H]1CCOC1=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is KJARRYSCWJSFLS-NSHDSACASA-N. The full InChI is InChI=1S/C14H14O4S2/c15-12(18-11-5-6-17-13(11)16)9-1-3-10(4-2-9)14-19-7-8-20-14/h1-4,11,14H,5-8H2/t11-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 310.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).