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

C28H29F3OS2 — CID 87693138

IUPAC1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc(SC(F)(F)F)c(CS)cc12
InChIInChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)20-8-6-5-7-17(20)24-19-9-16(12-33)23(34-28(29,30)31)10-18(19)22(32)11-21(24)27/h5-11,32-33H,12-15H2,1-4H3
InChIKeyZJJSKXSJGZPLSX-UHFFFAOYSA-N
MW502.67 g/mol
LogP9.09
Rot. Bonds2

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

1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (PubChem CID 87693138) has the molecular formula C28H29F3OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.

Molecular Properties

Compound Name1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
PubChem CID87693138
Molecular FormulaC28H29F3OS2
Molecular Weight502.67 g/mol
Exact Mass502.16
IUPAC Name1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
SMILESCC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc(SC(F)(F)F)c(CS)cc12
InChIInChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)20-8-6-5-7-17(20)24-19-9-16(12-33)23(34-28(29,30)31)10-18(19)22(32)11-21(24)27/h5-11,32-33H,12-15H2,1-4H3
InChIKeyZJJSKXSJGZPLSX-UHFFFAOYSA-N
XLogP9.09
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Trifluoromethylsulfonyl)naphthalen-1-yl]naphthalen-2-ol
CID 17841851
18-(Trifluoromethyl)-3-thiapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(21),2(6),4,13,15,17,19-heptaen-15-ol
CID 23573935
1',1',5',5'-Tetramethyl-3-methylsulfanyl-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69098204
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
1',1'-Diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90337892
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
3-Methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol
CID 170035531

Frequently Asked Questions

What is the IUPAC name of 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The IUPAC name of 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol (CID 87693138) is 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol.
What is the SMILES notation for 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The canonical SMILES for 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is CC1(C)CC(C)(C)CC2(C1)c1ccccc1-c1c2cc(O)c2cc(SC(F)(F)F)c(CS)cc12.
What is the InChIKey of 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
The InChIKey is ZJJSKXSJGZPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3OS2/c1-25(2)13-26(3,4)15-27(14-25)20-8-6-5-7-17(20)24-19-9-16(12-33)23(34-28(29,30)31)10-18(19)22(32)11-21(24)27/h5-11,32-33H,12-15H2,1-4H3.
What are the key properties of 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol?
1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol has a molecular weight of 502.67 g/mol, XLogP of 9.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1',5',5'-tetramethyl-2-(sulfanylmethyl)-3-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol is sourced from PubChem (CID 87693138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).