(2S)-2-undecyl-3,1-benzoxathiin-4-one

C19H28O2S — CID 98093388

IUPAC(2S)-2-undecyl-3,1-benzoxathiin-4-one
SMILESCCCCCCCCCCC[C@H]1OC(=O)c2ccccc2S1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-10-15-18-21-19(20)16-13-11-12-14-17(16)22-18/h11-14,18H,2-10,15H2,1H3/t18-/m0/s1
InChIKeyPLXQGGOKMAIBCY-SFHVURJKSA-N
MW320.50 g/mol
LogP6.20
Rot. Bonds10

About (2S)-2-undecyl-3,1-benzoxathiin-4-one

(2S)-2-undecyl-3,1-benzoxathiin-4-one (PubChem CID 98093388) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (2S)-2-undecyl-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name(2S)-2-undecyl-3,1-benzoxathiin-4-one
PubChem CID98093388
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(2S)-2-undecyl-3,1-benzoxathiin-4-one
SMILESCCCCCCCCCCC[C@H]1OC(=O)c2ccccc2S1
InChIInChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-10-15-18-21-19(20)16-13-11-12-14-17(16)22-18/h11-14,18H,2-10,15H2,1H3/t18-/m0/s1
InChIKeyPLXQGGOKMAIBCY-SFHVURJKSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.20
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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Related Compounds

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2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-undecyl-3,1-benzoxathiin-4-one?
The IUPAC name of (2S)-2-undecyl-3,1-benzoxathiin-4-one (CID 98093388) is (2S)-2-undecyl-3,1-benzoxathiin-4-one.
What is the SMILES notation for (2S)-2-undecyl-3,1-benzoxathiin-4-one?
The canonical SMILES for (2S)-2-undecyl-3,1-benzoxathiin-4-one is CCCCCCCCCCC[C@H]1OC(=O)c2ccccc2S1.
What is the InChIKey of (2S)-2-undecyl-3,1-benzoxathiin-4-one?
The InChIKey is PLXQGGOKMAIBCY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-3-4-5-6-7-8-9-10-15-18-21-19(20)16-13-11-12-14-17(16)22-18/h11-14,18H,2-10,15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-undecyl-3,1-benzoxathiin-4-one?
(2S)-2-undecyl-3,1-benzoxathiin-4-one has a molecular weight of 320.50 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-undecyl-3,1-benzoxathiin-4-one is sourced from PubChem (CID 98093388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).