2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C19H22O3SSi — CID 24812690

IUPAC2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[Si](C)(C)OC1C=CCC2C(=O)C=C(Sc3ccccc3)C(=O)C12
InChIInChI=1S/C19H22O3SSi/c1-24(2,3)22-16-11-7-10-14-15(20)12-17(19(21)18(14)16)23-13-8-5-4-6-9-13/h4-9,11-12,14,16,18H,10H2,1-3H3
InChIKeyCVASVPWNOPEILH-UHFFFAOYSA-N
MW358.54 g/mol
LogP4.23
Rot. Bonds4

About 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 24812690) has the molecular formula C19H22O3SSi and a molecular weight of 358.54 g/mol. Its IUPAC name is 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID24812690
Molecular FormulaC19H22O3SSi
Molecular Weight358.54 g/mol
Exact Mass358.11
IUPAC Name2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESC[Si](C)(C)OC1C=CCC2C(=O)C=C(Sc3ccccc3)C(=O)C12
InChIInChI=1S/C19H22O3SSi/c1-24(2,3)22-16-11-7-10-14-15(20)12-17(19(21)18(14)16)23-13-8-5-4-6-9-13/h4-9,11-12,14,16,18H,10H2,1-3H3
InChIKeyCVASVPWNOPEILH-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
(4aS,8S,8aS)-8a-[(S)-(4-methylphenyl)sulfinyl]-8-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10596446
(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 11653174
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 11660290
(4aR,8aR)-2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 21583370
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 56600213
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 56600214
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 56600215
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-phenylsulfanylcyclohex-2-en-1-one
CID 60143829
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-phenylsulfanylcyclohex-2-en-1-one
CID 60144846

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 24812690) is 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is C[Si](C)(C)OC1C=CCC2C(=O)C=C(Sc3ccccc3)C(=O)C12.
What is the InChIKey of 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is CVASVPWNOPEILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3SSi/c1-24(2,3)22-16-11-7-10-14-15(20)12-17(19(21)18(14)16)23-13-8-5-4-6-9-13/h4-9,11-12,14,16,18H,10H2,1-3H3.
What are the key properties of 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 358.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-8-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 24812690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).