9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate

C24H18O2S2 — CID 135063751

IUPAC9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)SC#CSCc1ccccc1
InChIInChI=1S/C24H18O2S2/c25-24(28-15-14-27-17-18-8-2-1-3-9-18)26-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,16-17H2
InChIKeyZWRXWIWIJHCNAV-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.52
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate

9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate (PubChem CID 135063751) has the molecular formula C24H18O2S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate
PubChem CID135063751
Molecular FormulaC24H18O2S2
Molecular Weight402.54 g/mol
Exact Mass402.07
IUPAC Name9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)SC#CSCc1ccccc1
InChIInChI=1S/C24H18O2S2/c25-24(28-15-14-27-17-18-8-2-1-3-9-18)26-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,16-17H2
InChIKeyZWRXWIWIJHCNAV-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate (CID 135063751) is 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate is O=C(OCC1c2ccccc2-c2ccccc21)SC#CSCc1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate?
The InChIKey is ZWRXWIWIJHCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2S2/c25-24(28-15-14-27-17-18-8-2-1-3-9-18)26-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,16-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate?
9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate has a molecular weight of 402.54 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-benzylsulfanylethynylsulfanylformate is sourced from PubChem (CID 135063751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).