5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene

C21H26O2S — CID 134982595

IUPAC5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
SMILESCOc1cc2c(cc1OC)C(C)(C)C(C)(C)C2Sc1ccccc1
InChIInChI=1S/C21H26O2S/c1-20(2)16-13-18(23-6)17(22-5)12-15(16)19(21(20,3)4)24-14-10-8-7-9-11-14/h7-13,19H,1-6H3
InChIKeyVGFANYVPENAEEQ-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.85
Rot. Bonds4

About 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene

5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene (PubChem CID 134982595) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene.

Molecular Properties

Compound Name5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
PubChem CID134982595
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene
SMILESCOc1cc2c(cc1OC)C(C)(C)C(C)(C)C2Sc1ccccc1
InChIInChI=1S/C21H26O2S/c1-20(2)16-13-18(23-6)17(22-5)12-15(16)19(21(20,3)4)24-14-10-8-7-9-11-14/h7-13,19H,1-6H3
InChIKeyVGFANYVPENAEEQ-UHFFFAOYSA-N
XLogP5.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15362649
6,7-dimethoxy-1-phenylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112511948
(1R,3S)-5,6-dimethoxy-3-methyl-1,3-diphenyl-1,2-dihydroindene
CID 101346983
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
5,6-dimethoxy-N,3,3-trimethyl-1,2-dihydroinden-1-amine
CID 79838516
6-methoxy-1,1,4a,7-tetramethyl-2-phenylsulfanyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 10000739
2,3-dimethoxy-9,9-dimethylfluorene
CID 134997139
(2S,4aS,9S,10aR)-2-(4-chlorophenyl)sulfanyl-6,7-dimethoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carbonitrile
CID 10837497
1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
CID 3957124
1,3,5-trimethoxy-2,4-bis(phenylsulfanyl)benzene
CID 138976814
6,7-dimethoxy-4-methyl-3-phenyl-1,4-dihydroquinazolin-2-one
CID 102384479
1-benzyl-6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 112513070

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene?
The IUPAC name of 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene (CID 134982595) is 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene.
What is the SMILES notation for 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene?
The canonical SMILES for 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene is COc1cc2c(cc1OC)C(C)(C)C(C)(C)C2Sc1ccccc1.
What is the InChIKey of 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene?
The InChIKey is VGFANYVPENAEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-20(2)16-13-18(23-6)17(22-5)12-15(16)19(21(20,3)4)24-14-10-8-7-9-11-14/h7-13,19H,1-6H3.
What are the key properties of 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene?
5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene has a molecular weight of 342.50 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2,2,3,3-tetramethyl-1-phenylsulfanyl-1H-indene is sourced from PubChem (CID 134982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).