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Anthra(2,1-b)thiophene-6,11-dione, 1,2,6a,7,10,10a-hexahydro-9-(1-hydroxyethyl)-4-methyl-, 3,3-dioxide, (6a-alpha,9(S*),10a-alpha)-(+-)-

HCID 3071682
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Basic information

CAS
138333-16-1
Standard SMILES
Cc1cc2c(c3c1S(=O)(=O)CC3)C(=O)[C@@H]1CC([C@H](C)O)=CC[C@@H]1C2=O
InChIKey
COABQUJKOBPJCZ-VHRBIJSZSA-N
Molecular formula
C19H20O5S
Average molar mass
360.4 g/mol
Monoisotopic mass
360.10314491

Names & identifiers

Preferred name
Anthra(2,1-b)thiophene-6,11-dione, 1,2,6a,7,10,10a-hexahydro-9-(1-hydroxyethyl)-4-methyl-, 3,3-dioxide, (6a-alpha,9(S*),10a-alpha)-(+-)-
IUPAC
(6aS,10aR)-9-[(1S)-1-hydroxyethyl]-4-methyl-3,3-dioxo-1,2,6a,7,10,10a-hexahydronaphtho[3,2-e][1]benzothiole-6,11-dione

Names & synonyms

138333-16-1Anthra(2,1-b)thiophene-6,11-dione, 1,2,6a,7,10,10a-hexahydro-9-(1-hydroxyethyl)-4-methyl-, 3,3-dioxide, (6a-alpha,9(S*),10a-alpha)-(+-)-DTXSID90160586RefChem:319704DTXCID7083077(6aS,10aR)-9-[(1S)-1-Hydroxyethyl]-4-methyl-6a,7,10,10a-tetrahydro-1H-3lambda~6~-anthra[2,1-b]thiophene-3,3,6,11(2H)-tetrone

Database identifiers

CAS
138333-16-1
PubChem CID
3071682
DTXSID
DTXSID90160586

Properties

Computed structural properties

XLogP
1
Topological polar surface area
96.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
25
Formal charge
0
Complexity
746

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