2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]

C36H40O2S — CID 90305342

IUPAC2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]
SMILESCCC1(CC)CCC2(CC1)c1cc(OC)ccc1-c1c2ccc2cc(OC)c(Sc3c(C)cccc3C)cc12
InChIInChI=1S/C36H40O2S/c1-7-35(8-2)16-18-36(19-17-35)29-15-12-25-20-31(38-6)32(39-34-23(3)10-9-11-24(34)4)22-28(25)33(29)27-14-13-26(37-5)21-30(27)36/h9-15,20-22H,7-8,16-19H2,1-6H3
InChIKeyUCHGDDMVEDMDNG-UHFFFAOYSA-N
MW536.78 g/mol
LogP10.27
Rot. Bonds6

About 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]

2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane] (PubChem CID 90305342) has the molecular formula C36H40O2S and a molecular weight of 536.78 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane].

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]
PubChem CID90305342
Molecular FormulaC36H40O2S
Molecular Weight536.78 g/mol
Exact Mass536.27
IUPAC Name2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]
SMILESCCC1(CC)CCC2(CC1)c1cc(OC)ccc1-c1c2ccc2cc(OC)c(Sc3c(C)cccc3C)cc12
InChIInChI=1S/C36H40O2S/c1-7-35(8-2)16-18-36(19-17-35)29-15-12-25-20-31(38-6)32(39-34-23(3)10-9-11-24(34)4)22-28(25)33(29)27-14-13-26(37-5)21-30(27)36/h9-15,20-22H,7-8,16-19H2,1-6H3
InChIKeyUCHGDDMVEDMDNG-UHFFFAOYSA-N
XLogP10.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]?
The IUPAC name of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane] (CID 90305342) is 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane].
What is the SMILES notation for 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]?
The canonical SMILES for 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane] is CCC1(CC)CCC2(CC1)c1cc(OC)ccc1-c1c2ccc2cc(OC)c(Sc3c(C)cccc3C)cc12.
What is the InChIKey of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]?
The InChIKey is UCHGDDMVEDMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O2S/c1-7-35(8-2)16-18-36(19-17-35)29-15-12-25-20-31(38-6)32(39-34-23(3)10-9-11-24(34)4)22-28(25)33(29)27-14-13-26(37-5)21-30(27)36/h9-15,20-22H,7-8,16-19H2,1-6H3.
What are the key properties of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]?
2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane] has a molecular weight of 536.78 g/mol, XLogP of 10.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3,9-dimethoxyspiro[benzo[c]fluorene-7,4'-cyclohexane] is sourced from PubChem (CID 90305342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).