1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol

C13H26O2S2 — CID 598587

IUPAC1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol
SMILESCCC(O)CCC1(CCCCO)SCCCS1
InChIInChI=1S/C13H26O2S2/c1-2-12(15)6-8-13(7-3-4-9-14)16-10-5-11-17-13/h12,14-15H,2-11H2,1H3
InChIKeyFRMUMOMACXTSAW-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.27
Rot. Bonds8

About 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol

1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol (PubChem CID 598587) has the molecular formula C13H26O2S2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol.

Molecular Properties

Compound Name1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol
PubChem CID598587
Molecular FormulaC13H26O2S2
Molecular Weight278.48 g/mol
Exact Mass278.14
IUPAC Name1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol
SMILESCCC(O)CCC1(CCCCO)SCCCS1
InChIInChI=1S/C13H26O2S2/c1-2-12(15)6-8-13(7-3-4-9-14)16-10-5-11-17-13/h12,14-15H,2-11H2,1H3
InChIKeyFRMUMOMACXTSAW-UHFFFAOYSA-N
XLogP3.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol?
The IUPAC name of 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol (CID 598587) is 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol.
What is the SMILES notation for 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol?
The canonical SMILES for 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol is CCC(O)CCC1(CCCCO)SCCCS1.
What is the InChIKey of 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol?
The InChIKey is FRMUMOMACXTSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S2/c1-2-12(15)6-8-13(7-3-4-9-14)16-10-5-11-17-13/h12,14-15H,2-11H2,1H3.
What are the key properties of 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol?
1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol has a molecular weight of 278.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]pentan-3-ol is sourced from PubChem (CID 598587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).