1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

C34H33F3O2S — CID 90337892

IUPAC1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C34H33F3O2S/c1-4-32(5-2)14-16-33(17-15-32)24-11-7-6-10-21(24)31-23-19-30(28(39-3)18-22(23)27(38)20-26(31)33)40-29-13-9-8-12-25(29)34(35,36)37/h6-13,18-20,38H,4-5,14-17H2,1-3H3
InChIKeyFGTBGHVBONYFSY-UHFFFAOYSA-N
MW562.70 g/mol
LogP10.37
Rot. Bonds5

About 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (PubChem CID 90337892) has the molecular formula C34H33F3O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.

Molecular Properties

Compound Name1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
PubChem CID90337892
Molecular FormulaC34H33F3O2S
Molecular Weight562.70 g/mol
Exact Mass562.22
IUPAC Name1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C34H33F3O2S/c1-4-32(5-2)14-16-33(17-15-32)24-11-7-6-10-21(24)31-23-19-30(28(39-3)18-22(23)27(38)20-26(31)33)40-29-13-9-8-12-25(29)34(35,36)37/h6-13,18-20,38H,4-5,14-17H2,1-3H3
InChIKeyFGTBGHVBONYFSY-UHFFFAOYSA-N
XLogP10.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The IUPAC name of 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (CID 90337892) is 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.
What is the SMILES notation for 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The canonical SMILES for 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is CCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(Sc3ccccc3C(F)(F)F)cc12.
What is the InChIKey of 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The InChIKey is FGTBGHVBONYFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3O2S/c1-4-32(5-2)14-16-33(17-15-32)24-11-7-6-10-21(24)31-23-19-30(28(39-3)18-22(23)27(38)20-26(31)33)40-29-13-9-8-12-25(29)34(35,36)37/h6-13,18-20,38H,4-5,14-17H2,1-3H3.
What are the key properties of 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol has a molecular weight of 562.70 g/mol, XLogP of 10.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-diethyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is sourced from PubChem (CID 90337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).