S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate

C19H25NO3S — CID 11405295

IUPACS-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H25NO3S/c1-14(2)19(22)24-12-8-4-3-7-11-20-18(21)17-13-15-9-5-6-10-16(15)23-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,20,21)
InChIKeyBHXBHOQKJGSZQN-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.64
Rot. Bonds9

About S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate

S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate (PubChem CID 11405295) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate
PubChem CID11405295
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC NameS-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H25NO3S/c1-14(2)19(22)24-12-8-4-3-7-11-20-18(21)17-13-15-9-5-6-10-16(15)23-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,20,21)
InChIKeyBHXBHOQKJGSZQN-UHFFFAOYSA-N
XLogP4.64
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate?
The IUPAC name of S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate (CID 11405295) is S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate.
What is the SMILES notation for S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate?
The canonical SMILES for S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCNC(=O)c1cc2ccccc2o1.
What is the InChIKey of S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate?
The InChIKey is BHXBHOQKJGSZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-14(2)19(22)24-12-8-4-3-7-11-20-18(21)17-13-15-9-5-6-10-16(15)23-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,20,21).
What are the key properties of S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate?
S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate has a molecular weight of 347.48 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(1-benzofuran-2-carbonylamino)hexyl] 2-methylpropanethioate is sourced from PubChem (CID 11405295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).