(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene

C20H16O2S2 — CID 1186925

IUPAC(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene
SMILESCc1ccc2c(c1)[C@@H](S(=O)(=O)c1ccccc1)c1ccccc1S2
InChIInChI=1S/C20H16O2S2/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3/t20-/m0/s1
InChIKeyIERQLVVSMFAARX-FQEVSTJZSA-N
MW352.48 g/mol
LogP5.02
Rot. Bonds2

About (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene

(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene (PubChem CID 1186925) has the molecular formula C20H16O2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene.

Molecular Properties

Compound Name(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene
PubChem CID1186925
Molecular FormulaC20H16O2S2
Molecular Weight352.48 g/mol
Exact Mass352.06
IUPAC Name(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene
SMILESCc1ccc2c(c1)[C@@H](S(=O)(=O)c1ccccc1)c1ccccc1S2
InChIInChI=1S/C20H16O2S2/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3/t20-/m0/s1
InChIKeyIERQLVVSMFAARX-FQEVSTJZSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene?
The IUPAC name of (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene (CID 1186925) is (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene.
What is the SMILES notation for (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene?
The canonical SMILES for (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene is Cc1ccc2c(c1)[C@@H](S(=O)(=O)c1ccccc1)c1ccccc1S2.
What is the InChIKey of (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene?
The InChIKey is IERQLVVSMFAARX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16O2S2/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene?
(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene has a molecular weight of 352.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene is sourced from PubChem (CID 1186925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).