2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol

C39H40OS2 — CID 130239740

IUPAC2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol
SMILESCc1ccccc1Sc1cc2c(O)cc3c(c2cc1Sc1ccccc1C)C1=C(CCC=C1)C31CCC(C)(C)CC1C
InChIInChI=1S/C39H40OS2/c1-24-12-6-10-16-33(24)41-35-20-28-29(21-36(35)42-34-17-11-7-13-25(34)2)37-27-14-8-9-15-30(27)39(31(37)22-32(28)40)19-18-38(4,5)23-26(39)3/h6-8,10-14,16-17,20-22,26,40H,9,15,18-19,23H2,1-5H3
InChIKeyVEVSMIWCGONSAP-UHFFFAOYSA-N
MW588.88 g/mol
LogP11.67
Rot. Bonds4

About 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol

2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol (PubChem CID 130239740) has the molecular formula C39H40OS2 and a molecular weight of 588.88 g/mol. Its IUPAC name is 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol.

Molecular Properties

Compound Name2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol
PubChem CID130239740
Molecular FormulaC39H40OS2
Molecular Weight588.88 g/mol
Exact Mass588.25
IUPAC Name2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol
SMILESCc1ccccc1Sc1cc2c(O)cc3c(c2cc1Sc1ccccc1C)C1=C(CCC=C1)C31CCC(C)(C)CC1C
InChIInChI=1S/C39H40OS2/c1-24-12-6-10-16-33(24)41-35-20-28-29(21-36(35)42-34-17-11-7-13-25(34)2)37-27-14-8-9-15-30(27)39(31(37)22-32(28)40)19-18-38(4,5)23-26(39)3/h6-8,10-14,16-17,20-22,26,40H,9,15,18-19,23H2,1-5H3
InChIKeyVEVSMIWCGONSAP-UHFFFAOYSA-N
XLogP11.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol?
The IUPAC name of 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol (CID 130239740) is 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol.
What is the SMILES notation for 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol?
The canonical SMILES for 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol is Cc1ccccc1Sc1cc2c(O)cc3c(c2cc1Sc1ccccc1C)C1=C(CCC=C1)C31CCC(C)(C)CC1C.
What is the InChIKey of 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol?
The InChIKey is VEVSMIWCGONSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40OS2/c1-24-12-6-10-16-33(24)41-35-20-28-29(21-36(35)42-34-17-11-7-13-25(34)2)37-27-14-8-9-15-30(27)39(31(37)22-32(28)40)19-18-38(4,5)23-26(39)3/h6-8,10-14,16-17,20-22,26,40H,9,15,18-19,23H2,1-5H3.
What are the key properties of 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol?
2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol has a molecular weight of 588.88 g/mol, XLogP of 11.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',4',4'-trimethyl-2,3-bis[(2-methylphenyl)sulfanyl]spiro[8,9-dihydrobenzo[c]fluorene-7,1'-cyclohexane]-5-ol is sourced from PubChem (CID 130239740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).