2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol

C35H40O2S — CID 149112554

IUPAC2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)C1=C(c3ccccc32)C2C=C(Sc3c(C)cccc3C)C(OC)=CC2C(O)=C1
InChIInChI=1S/C35H40O2S/c1-6-34(7-2)15-17-35(18-16-34)27-14-9-8-13-24(27)32-26-20-31(38-33-22(3)11-10-12-23(33)4)30(37-5)19-25(26)29(36)21-28(32)35/h8-14,19-21,25-26,36H,6-7,15-18H2,1-5H3
InChIKeyQXNYCTRSGUEFNM-UHFFFAOYSA-N
MW524.77 g/mol
LogP9.60
Rot. Bonds5

About 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol

2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol (PubChem CID 149112554) has the molecular formula C35H40O2S and a molecular weight of 524.77 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol
PubChem CID149112554
Molecular FormulaC35H40O2S
Molecular Weight524.77 g/mol
Exact Mass524.27
IUPAC Name2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)C1=C(c3ccccc32)C2C=C(Sc3c(C)cccc3C)C(OC)=CC2C(O)=C1
InChIInChI=1S/C35H40O2S/c1-6-34(7-2)15-17-35(18-16-34)27-14-9-8-13-24(27)32-26-20-31(38-33-22(3)11-10-12-23(33)4)30(37-5)19-25(26)29(36)21-28(32)35/h8-14,19-21,25-26,36H,6-7,15-18H2,1-5H3
InChIKeyQXNYCTRSGUEFNM-UHFFFAOYSA-N
XLogP9.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 59.60
H-Bond Donors ≤ 51
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-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The IUPAC name of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol (CID 149112554) is 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol.
What is the SMILES notation for 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The canonical SMILES for 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol is CCC1(CC)CCC2(CC1)C1=C(c3ccccc32)C2C=C(Sc3c(C)cccc3C)C(OC)=CC2C(O)=C1.
What is the InChIKey of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The InChIKey is QXNYCTRSGUEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O2S/c1-6-34(7-2)15-17-35(18-16-34)27-14-9-8-13-24(27)32-26-20-31(38-33-22(3)11-10-12-23(33)4)30(37-5)19-25(26)29(36)21-28(32)35/h8-14,19-21,25-26,36H,6-7,15-18H2,1-5H3.
What are the key properties of 2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol?
2-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-3-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol has a molecular weight of 524.77 g/mol, XLogP of 9.60, 5 rotatable bonds, 1 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-methoxyspiro[4a,11c-dihydrobenzo[c]fluorene-7,4'-cyclohexane]-5-ol is sourced from PubChem (CID 149112554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).