3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C22H20O3S — CID 122187683

IUPAC3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1SCc1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H20O3S/c1-22(2)18(26-13-14-8-4-3-5-9-14)12-17-20(24)19(23)15-10-6-7-11-16(15)21(17)25-22/h3-11,18H,12-13H2,1-2H3
InChIKeyRJMWHRTZXBLHNQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.66
Rot. Bonds3

About 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 122187683) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID122187683
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(CC1SCc1ccccc1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C22H20O3S/c1-22(2)18(26-13-14-8-4-3-5-9-14)12-17-20(24)19(23)15-10-6-7-11-16(15)21(17)25-22/h3-11,18H,12-13H2,1-2H3
InChIKeyRJMWHRTZXBLHNQ-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 122187683) is 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)OC2=C(CC1SCc1ccccc1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is RJMWHRTZXBLHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-22(2)18(26-13-14-8-4-3-5-9-14)12-17-20(24)19(23)15-10-6-7-11-16(15)21(17)25-22/h3-11,18H,12-13H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 364.47 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 122187683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).