4-undecylsulfanylthiochromen-2-one

C20H28OS2 — CID 167114720

IUPAC4-undecylsulfanylthiochromen-2-one
SMILESCCCCCCCCCCCSc1cc(=O)sc2ccccc12
InChIInChI=1S/C20H28OS2/c1-2-3-4-5-6-7-8-9-12-15-22-19-16-20(21)23-18-14-11-10-13-17(18)19/h10-11,13-14,16H,2-9,12,15H2,1H3
InChIKeyJJQCJCHDNPFYEM-UHFFFAOYSA-N
MW348.58 g/mol
LogP6.88
Rot. Bonds11

About 4-undecylsulfanylthiochromen-2-one

4-undecylsulfanylthiochromen-2-one (PubChem CID 167114720) has the molecular formula C20H28OS2 and a molecular weight of 348.58 g/mol. Its IUPAC name is 4-undecylsulfanylthiochromen-2-one.

Molecular Properties

Compound Name4-undecylsulfanylthiochromen-2-one
PubChem CID167114720
Molecular FormulaC20H28OS2
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Name4-undecylsulfanylthiochromen-2-one
SMILESCCCCCCCCCCCSc1cc(=O)sc2ccccc12
InChIInChI=1S/C20H28OS2/c1-2-3-4-5-6-7-8-9-12-15-22-19-16-20(21)23-18-14-11-10-13-17(18)19/h10-11,13-14,16H,2-9,12,15H2,1H3
InChIKeyJJQCJCHDNPFYEM-UHFFFAOYSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-undecylsulfanylthiochromen-2-one?
The IUPAC name of 4-undecylsulfanylthiochromen-2-one (CID 167114720) is 4-undecylsulfanylthiochromen-2-one.
What is the SMILES notation for 4-undecylsulfanylthiochromen-2-one?
The canonical SMILES for 4-undecylsulfanylthiochromen-2-one is CCCCCCCCCCCSc1cc(=O)sc2ccccc12.
What is the InChIKey of 4-undecylsulfanylthiochromen-2-one?
The InChIKey is JJQCJCHDNPFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OS2/c1-2-3-4-5-6-7-8-9-12-15-22-19-16-20(21)23-18-14-11-10-13-17(18)19/h10-11,13-14,16H,2-9,12,15H2,1H3.
What are the key properties of 4-undecylsulfanylthiochromen-2-one?
4-undecylsulfanylthiochromen-2-one has a molecular weight of 348.58 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-undecylsulfanylthiochromen-2-one is sourced from PubChem (CID 167114720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).