1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

C28H29F3OS2 — CID 69098204

IUPAC1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCSc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)19-9-7-6-8-16(19)24-18-11-23(34-28(29,30)31)22(33-5)10-17(18)21(32)12-20(24)27/h6-12,32H,13-15H2,1-5H3
InChIKeyDLYKNZHCVVLNCY-UHFFFAOYSA-N
MW502.67 g/mol
LogP9.38
Rot. Bonds2

About 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol

1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (PubChem CID 69098204) has the molecular formula C28H29F3OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.

Molecular Properties

Compound Name1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
PubChem CID69098204
Molecular FormulaC28H29F3OS2
Molecular Weight502.67 g/mol
Exact Mass502.16
IUPAC Name1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCSc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)19-9-7-6-8-16(19)24-18-11-23(34-28(29,30)31)22(33-5)10-17(18)21(32)12-20(24)27/h6-12,32H,13-15H2,1-5H3
InChIKeyDLYKNZHCVVLNCY-UHFFFAOYSA-N
XLogP9.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol
CID 69098203
10-Ethenyl-7,7-dimethyl-3-(trifluoromethyl)benzo[c]fluoren-5-ol
CID 69669430
1',1',5',5'-Tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 87693138
3-Phenyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclononane]-5-ol
CID 89953095
1',1',2,5',5'-Pentamethyl-3-methylsulfanyl-9-[(trifluoro-lambda4-sulfanyl)methyl]spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 89956926
3-Methoxy-1',1',5',5'-tetramethyl-2-methylsulfanyl-9-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 89957938
1',1',5',5'-Tetramethyl-2,3-bis(methylsulfanyl)-9-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 89957961
2-Methoxy-1',1',5',5'-tetramethyl-3-methylsulfanyl-9-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 89957998
2-Methoxy-1',1',5',5'-tetramethyl-3-methylsulfanyl-9-[trifluoro(methylidene)-lambda6-sulfanyl]spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 89958040
9-(4-Fluorophenyl)-7,7-dimethylbenzo[c]fluoren-5-ol
CID 91320788
1',1',5',5'-Tetramethyl-2-methylsulfanyl-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 117744276
7-Methylnaphthalen-2-ol;2-methyl-7-(trifluoromethylsulfonyl)naphthalene
CID 158909497

Frequently Asked Questions

What is the IUPAC name of 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The IUPAC name of 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (CID 69098204) is 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.
What is the SMILES notation for 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The canonical SMILES for 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is CSc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The InChIKey is DLYKNZHCVVLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)19-9-7-6-8-16(19)24-18-11-23(34-28(29,30)31)22(33-5)10-17(18)21(32)12-20(24)27/h6-12,32H,13-15H2,1-5H3.
What are the key properties of 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol has a molecular weight of 502.67 g/mol, XLogP of 9.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',5',5'-tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is sourced from PubChem (CID 69098204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).