1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol

C16H24OS2 — CID 91576038

IUPAC1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol
SMILESCCCCCC(O)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C16H24OS2/c1-2-3-5-11-15(17)16(18-12-8-13-19-16)14-9-6-4-7-10-14/h4,6-7,9-10,15,17H,2-3,5,8,11-13H2,1H3
InChIKeyJMVLXDRZWXLJRR-UHFFFAOYSA-N
MW296.50 g/mol
LogP4.65
Rot. Bonds6

About 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol

1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol (PubChem CID 91576038) has the molecular formula C16H24OS2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol
PubChem CID91576038
Molecular FormulaC16H24OS2
Molecular Weight296.50 g/mol
Exact Mass296.13
IUPAC Name1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol
SMILESCCCCCC(O)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C16H24OS2/c1-2-3-5-11-15(17)16(18-12-8-13-19-16)14-9-6-4-7-10-14/h4,6-7,9-10,15,17H,2-3,5,8,11-13H2,1H3
InChIKeyJMVLXDRZWXLJRR-UHFFFAOYSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-phenyl-1,3-dithian-2-yl)hexan-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 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol?
The IUPAC name of 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol (CID 91576038) is 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol.
What is the SMILES notation for 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol?
The canonical SMILES for 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol is CCCCCC(O)C1(c2ccccc2)SCCCS1.
What is the InChIKey of 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol?
The InChIKey is JMVLXDRZWXLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS2/c1-2-3-5-11-15(17)16(18-12-8-13-19-16)14-9-6-4-7-10-14/h4,6-7,9-10,15,17H,2-3,5,8,11-13H2,1H3.
What are the key properties of 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol?
1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol has a molecular weight of 296.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,3-dithian-2-yl)hexan-1-ol is sourced from PubChem (CID 91576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).