2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one

C23H28O3S2 — CID 71698954

IUPAC2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one
SMILESCC(C)SCCOc1ccc2c(c1)C(=O)c1cc(OCCSC(C)C)ccc1-2
InChIInChI=1S/C23H28O3S2/c1-15(2)27-11-9-25-17-5-7-19-20-8-6-18(26-10-12-28-16(3)4)14-22(20)23(24)21(19)13-17/h5-8,13-16H,9-12H2,1-4H3
InChIKeyCVSRRTLZORVHKQ-UHFFFAOYSA-N
MW416.61 g/mol
LogP5.94
Rot. Bonds10

About 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one

2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one (PubChem CID 71698954) has the molecular formula C23H28O3S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one.

Molecular Properties

Compound Name2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one
PubChem CID71698954
Molecular FormulaC23H28O3S2
Molecular Weight416.61 g/mol
Exact Mass416.15
IUPAC Name2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one
SMILESCC(C)SCCOc1ccc2c(c1)C(=O)c1cc(OCCSC(C)C)ccc1-2
InChIInChI=1S/C23H28O3S2/c1-15(2)27-11-9-25-17-5-7-19-20-8-6-18(26-10-12-28-16(3)4)14-22(20)23(24)21(19)13-17/h5-8,13-16H,9-12H2,1-4H3
InChIKeyCVSRRTLZORVHKQ-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one?
The IUPAC name of 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one (CID 71698954) is 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one.
What is the SMILES notation for 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one?
The canonical SMILES for 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one is CC(C)SCCOc1ccc2c(c1)C(=O)c1cc(OCCSC(C)C)ccc1-2.
What is the InChIKey of 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one?
The InChIKey is CVSRRTLZORVHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S2/c1-15(2)27-11-9-25-17-5-7-19-20-8-6-18(26-10-12-28-16(3)4)14-22(20)23(24)21(19)13-17/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one?
2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one has a molecular weight of 416.61 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-propan-2-ylsulfanylethoxy)fluoren-9-one is sourced from PubChem (CID 71698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).