5-(2H-thiopyran-3-yl)pentadecan-1-ol

C20H36OS — CID 175106458

IUPAC5-(2H-thiopyran-3-yl)pentadecan-1-ol
SMILESCCCCCCCCCCC(CCCCO)C1=CC=CSC1
InChIInChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-13-19(14-10-11-16-21)20-15-12-17-22-18-20/h12,15,17,19,21H,2-11,13-14,16,18H2,1H3
InChIKeyFQEJCPGPZZORMK-UHFFFAOYSA-N
MW324.57 g/mol
LogP6.48
Rot. Bonds14

About 5-(2H-thiopyran-3-yl)pentadecan-1-ol

5-(2H-thiopyran-3-yl)pentadecan-1-ol (PubChem CID 175106458) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is 5-(2H-thiopyran-3-yl)pentadecan-1-ol.

Molecular Properties

Compound Name5-(2H-thiopyran-3-yl)pentadecan-1-ol
PubChem CID175106458
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name5-(2H-thiopyran-3-yl)pentadecan-1-ol
SMILESCCCCCCCCCCC(CCCCO)C1=CC=CSC1
InChIInChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-13-19(14-10-11-16-21)20-15-12-17-22-18-20/h12,15,17,19,21H,2-11,13-14,16,18H2,1H3
InChIKeyFQEJCPGPZZORMK-UHFFFAOYSA-N
XLogP6.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2H-thiopyran-3-yl)pentadecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2H-thiopyran-3-yl)pentadecan-1-ol?
The IUPAC name of 5-(2H-thiopyran-3-yl)pentadecan-1-ol (CID 175106458) is 5-(2H-thiopyran-3-yl)pentadecan-1-ol.
What is the SMILES notation for 5-(2H-thiopyran-3-yl)pentadecan-1-ol?
The canonical SMILES for 5-(2H-thiopyran-3-yl)pentadecan-1-ol is CCCCCCCCCCC(CCCCO)C1=CC=CSC1.
What is the InChIKey of 5-(2H-thiopyran-3-yl)pentadecan-1-ol?
The InChIKey is FQEJCPGPZZORMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36OS/c1-2-3-4-5-6-7-8-9-13-19(14-10-11-16-21)20-15-12-17-22-18-20/h12,15,17,19,21H,2-11,13-14,16,18H2,1H3.
What are the key properties of 5-(2H-thiopyran-3-yl)pentadecan-1-ol?
5-(2H-thiopyran-3-yl)pentadecan-1-ol has a molecular weight of 324.57 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-thiopyran-3-yl)pentadecan-1-ol is sourced from PubChem (CID 175106458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).