(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione

C16H16O4S — CID 102083136

IUPAC(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione
SMILESC[C@]12C=CC(=O)C[C@H]1[C@H](S(=O)c1ccccc1)C(=O)OC2
InChIInChI=1S/C16H16O4S/c1-16-8-7-11(17)9-13(16)14(15(18)20-10-16)21(19)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3/t13-,14-,16+,21?/m0/s1
InChIKeyBKPQAMULABDGHY-PSCNAMBASA-N
MW304.37 g/mol
LogP1.87
Rot. Bonds2

About (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione

(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione (PubChem CID 102083136) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione
PubChem CID102083136
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione
SMILESC[C@]12C=CC(=O)C[C@H]1[C@H](S(=O)c1ccccc1)C(=O)OC2
InChIInChI=1S/C16H16O4S/c1-16-8-7-11(17)9-13(16)14(15(18)20-10-16)21(19)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3/t13-,14-,16+,21?/m0/s1
InChIKeyBKPQAMULABDGHY-PSCNAMBASA-N
XLogP1.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione?
The IUPAC name of (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione (CID 102083136) is (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione.
What is the SMILES notation for (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione?
The canonical SMILES for (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione is C[C@]12C=CC(=O)C[C@H]1[C@H](S(=O)c1ccccc1)C(=O)OC2.
What is the InChIKey of (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione?
The InChIKey is BKPQAMULABDGHY-PSCNAMBASA-N. The full InChI is InChI=1S/C16H16O4S/c1-16-8-7-11(17)9-13(16)14(15(18)20-10-16)21(19)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3/t13-,14-,16+,21?/m0/s1.
What are the key properties of (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione?
(4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione has a molecular weight of 304.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-(benzenesulfinyl)-8a-methyl-1,4,4a,5-tetrahydroisochromene-3,6-dione is sourced from PubChem (CID 102083136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).