1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one

C16H16O2S — CID 14638058

IUPAC1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one
SMILESCCCCCc1oc(=O)cc2c1sc1ccccc12
InChIInChI=1S/C16H16O2S/c1-2-3-4-8-13-16-12(10-15(17)18-13)11-7-5-6-9-14(11)19-16/h5-7,9-10H,2-4,8H2,1H3
InChIKeyYDDGRYSLBICDOY-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.74
Rot. Bonds4

About 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one

1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one (PubChem CID 14638058) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one.

Molecular Properties

Compound Name1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one
PubChem CID14638058
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one
SMILESCCCCCc1oc(=O)cc2c1sc1ccccc12
InChIInChI=1S/C16H16O2S/c1-2-3-4-8-13-16-12(10-15(17)18-13)11-7-5-6-9-14(11)19-16/h5-7,9-10H,2-4,8H2,1H3
InChIKeyYDDGRYSLBICDOY-UHFFFAOYSA-N
XLogP4.74
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.74
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 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one?
The IUPAC name of 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one (CID 14638058) is 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one.
What is the SMILES notation for 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one?
The canonical SMILES for 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one is CCCCCc1oc(=O)cc2c1sc1ccccc12.
What is the InChIKey of 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one?
The InChIKey is YDDGRYSLBICDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-2-3-4-8-13-16-12(10-15(17)18-13)11-7-5-6-9-14(11)19-16/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one?
1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one has a molecular weight of 272.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-[1]benzothiolo[2,3-c]pyran-3-one is sourced from PubChem (CID 14638058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).