4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol

C11H24O2S2 — CID 19812495

IUPAC4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol
SMILESOCCCCSCCCSCCCCO
InChIInChI=1S/C11H24O2S2/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h12-13H,1-11H2
InChIKeyMFDGLFSVMAMZSZ-UHFFFAOYSA-N
MW252.44 g/mol
LogP2.39
Rot. Bonds12

About 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol

4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol (PubChem CID 19812495) has the molecular formula C11H24O2S2 and a molecular weight of 252.44 g/mol. Its IUPAC name is 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol
PubChem CID19812495
Molecular FormulaC11H24O2S2
Molecular Weight252.44 g/mol
Exact Mass252.12
IUPAC Name4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol
SMILESOCCCCSCCCSCCCCO
InChIInChI=1S/C11H24O2S2/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h12-13H,1-11H2
InChIKeyMFDGLFSVMAMZSZ-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.44
LogP ≤ 52.39
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 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol?
The IUPAC name of 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol (CID 19812495) is 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol.
What is the SMILES notation for 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol?
The canonical SMILES for 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol is OCCCCSCCCSCCCCO.
What is the InChIKey of 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol?
The InChIKey is MFDGLFSVMAMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S2/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h12-13H,1-11H2.
What are the key properties of 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol?
4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol has a molecular weight of 252.44 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybutylsulfanyl)propylsulfanyl]butan-1-ol is sourced from PubChem (CID 19812495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).