(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione

C10H10O4S2 — CID 91990002

IUPAC(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
SMILESCOC1=CC(=O)C2=C(SC[C@@H](O)CS2)C1=O
InChIInChI=1S/C10H10O4S2/c1-14-7-2-6(12)9-10(8(7)13)16-4-5(11)3-15-9/h2,5,11H,3-4H2,1H3/t5-/m0/s1
InChIKeyZXRAYKXNBXQYLM-YFKPBYRVSA-N
MW258.32 g/mol
LogP0.72
Rot. Bonds1

About (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione

(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione (PubChem CID 91990002) has the molecular formula C10H10O4S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
PubChem CID91990002
Molecular FormulaC10H10O4S2
Molecular Weight258.32 g/mol
Exact Mass258.00
IUPAC Name(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
SMILESCOC1=CC(=O)C2=C(SC[C@@H](O)CS2)C1=O
InChIInChI=1S/C10H10O4S2/c1-14-7-2-6(12)9-10(8(7)13)16-4-5(11)3-15-9/h2,5,11H,3-4H2,1H3/t5-/m0/s1
InChIKeyZXRAYKXNBXQYLM-YFKPBYRVSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione?
The IUPAC name of (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione (CID 91990002) is (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione.
What is the SMILES notation for (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione?
The canonical SMILES for (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione is COC1=CC(=O)C2=C(SC[C@@H](O)CS2)C1=O.
What is the InChIKey of (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione?
The InChIKey is ZXRAYKXNBXQYLM-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10O4S2/c1-14-7-2-6(12)9-10(8(7)13)16-4-5(11)3-15-9/h2,5,11H,3-4H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione?
(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione has a molecular weight of 258.32 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione is sourced from PubChem (CID 91990002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).