2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

C33H36O2S — CID 167194579

IUPAC2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(SC3=CCCC=C3)cc12
InChIInChI=1S/C33H36O2S/c1-4-32(5-2)15-17-33(18-16-32)26-14-10-9-13-23(26)31-25-20-30(36-22-11-7-6-8-12-22)29(35-3)19-24(25)28(34)21-27(31)33/h7,9-14,19-21,34H,4-6,8,15-18H2,1-3H3
InChIKeyPIZTWPGUGOOQLF-UHFFFAOYSA-N
MW496.72 g/mol
LogP9.53
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol

2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (PubChem CID 167194579) has the molecular formula C33H36O2S and a molecular weight of 496.72 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
PubChem CID167194579
Molecular FormulaC33H36O2S
Molecular Weight496.72 g/mol
Exact Mass496.24
IUPAC Name2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
SMILESCCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(SC3=CCCC=C3)cc12
InChIInChI=1S/C33H36O2S/c1-4-32(5-2)15-17-33(18-16-32)26-14-10-9-13-23(26)31-25-20-30(36-22-11-7-6-8-12-22)29(35-3)19-24(25)28(34)21-27(31)33/h7,9-14,19-21,34H,4-6,8,15-18H2,1-3H3
InChIKeyPIZTWPGUGOOQLF-UHFFFAOYSA-N
XLogP9.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)-2-methylphenyl]sulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90305347
7,7-diethyl-2,3-dimethoxybenzo[c]fluoren-5-ol
CID 170317987
2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol
CID 164811283
2-(2-methylphenyl)sulfanyl-3-morpholin-4-yl-1',1'-dipropylspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol
CID 90337913
2,3-dimethoxy-7-(trifluoromethyl)benzo[c]fluorene-5,7-diol
CID 67228250
1',1'-diphenyl-17,17-di(propan-2-yl)spiro[18-oxa-16-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3,5,7,11,13,15(19)-octaene-9,4'-cyclohexane]-12-ol
CID 90194884
(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenyl]-2,6-dimethylmorpholine
CID 90337891
2,3-dimethoxy-1',1',5',5'-tetramethyl-9-phenylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 161242797
1',1',2,5',5'-pentamethyl-3-methylsulfanylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 69097264
7-ethyl-3-methoxybenzo[c]fluorene-5,7-diol
CID 68850071
7-methoxy-7-methyl-3-methylsulfanyl-2-(sulfanylmethyl)benzo[c]fluoren-5-ol
CID 87693158
3-(2,6-dimethylphenyl)sulfanyl-2-(hydroxymethyl)-1',1',5',5'-tetramethylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 90337871

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol (CID 167194579) is 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is CCC1(CC)CCC2(CC1)c1ccccc1-c1c2cc(O)c2cc(OC)c(SC3=CCCC=C3)cc12.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
The InChIKey is PIZTWPGUGOOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2S/c1-4-32(5-2)15-17-33(18-16-32)26-14-10-9-13-23(26)31-25-20-30(36-22-11-7-6-8-12-22)29(35-3)19-24(25)28(34)21-27(31)33/h7,9-14,19-21,34H,4-6,8,15-18H2,1-3H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol?
2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol has a molecular weight of 496.72 g/mol, XLogP of 9.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylsulfanyl-1',1'-diethyl-3-methoxyspiro[benzo[c]fluorene-7,4'-cyclohexane]-5-ol is sourced from PubChem (CID 167194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).