2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one

C27H26OS2 — CID 145284595

IUPAC2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one
SMILESCc1cc(C)cc(Sc2ccc3c(c2)C(=O)c2cc(SC4CCCCC4)ccc2-3)c1
InChIInChI=1S/C27H26OS2/c1-17-12-18(2)14-22(13-17)30-21-9-11-24-23-10-8-20(29-19-6-4-3-5-7-19)15-25(23)27(28)26(24)16-21/h8-16,19H,3-7H2,1-2H3
InChIKeyNSATXCULXBKWNM-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.09
Rot. Bonds4

About 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one

2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one (PubChem CID 145284595) has the molecular formula C27H26OS2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one
PubChem CID145284595
Molecular FormulaC27H26OS2
Molecular Weight430.64 g/mol
Exact Mass430.14
IUPAC Name2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one
SMILESCc1cc(C)cc(Sc2ccc3c(c2)C(=O)c2cc(SC4CCCCC4)ccc2-3)c1
InChIInChI=1S/C27H26OS2/c1-17-12-18(2)14-22(13-17)30-21-9-11-24-23-10-8-20(29-19-6-4-3-5-7-19)15-25(23)27(28)26(24)16-21/h8-16,19H,3-7H2,1-2H3
InChIKeyNSATXCULXBKWNM-UHFFFAOYSA-N
XLogP8.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one?
The IUPAC name of 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one (CID 145284595) is 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one?
The canonical SMILES for 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one is Cc1cc(C)cc(Sc2ccc3c(c2)C(=O)c2cc(SC4CCCCC4)ccc2-3)c1.
What is the InChIKey of 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one?
The InChIKey is NSATXCULXBKWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26OS2/c1-17-12-18(2)14-22(13-17)30-21-9-11-24-23-10-8-20(29-19-6-4-3-5-7-19)15-25(23)27(28)26(24)16-21/h8-16,19H,3-7H2,1-2H3.
What are the key properties of 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one?
2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one has a molecular weight of 430.64 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-7-(3,5-dimethylphenyl)sulfanylfluoren-9-one is sourced from PubChem (CID 145284595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).