1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol

C13H26OS2 — CID 134985833

IUPAC1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol
SMILESCCCCCCC1(CC(C)O)SCCCS1
InChIInChI=1S/C13H26OS2/c1-3-4-5-6-8-13(11-12(2)14)15-9-7-10-16-13/h12,14H,3-11H2,1-2H3
InChIKeyRILIFIFJMHLULT-UHFFFAOYSA-N
MW262.48 g/mol
LogP4.29
Rot. Bonds7

About 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol

1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol (PubChem CID 134985833) has the molecular formula C13H26OS2 and a molecular weight of 262.48 g/mol. Its IUPAC name is 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol
PubChem CID134985833
Molecular FormulaC13H26OS2
Molecular Weight262.48 g/mol
Exact Mass262.14
IUPAC Name1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol
SMILESCCCCCCC1(CC(C)O)SCCCS1
InChIInChI=1S/C13H26OS2/c1-3-4-5-6-8-13(11-12(2)14)15-9-7-10-16-13/h12,14H,3-11H2,1-2H3
InChIKeyRILIFIFJMHLULT-UHFFFAOYSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
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-(2-hexyl-1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol (CID 134985833) is 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol is CCCCCCC1(CC(C)O)SCCCS1.
What is the InChIKey of 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol?
The InChIKey is RILIFIFJMHLULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2/c1-3-4-5-6-8-13(11-12(2)14)15-9-7-10-16-13/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol?
1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol has a molecular weight of 262.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 134985833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).