1-butoxy-3-butylsulfanylpropan-2-ol

C11H24O2S — CID 5338993

IUPAC1-butoxy-3-butylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSCCCC
InChIInChI=1S/C11H24O2S/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyHOPLYCXOTGEXLU-UHFFFAOYSA-N
MW220.38 g/mol
LogP2.70
Rot. Bonds10

About 1-butoxy-3-butylsulfanylpropan-2-ol

1-butoxy-3-butylsulfanylpropan-2-ol (PubChem CID 5338993) has the molecular formula C11H24O2S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-butoxy-3-butylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-butylsulfanylpropan-2-ol
PubChem CID5338993
Molecular FormulaC11H24O2S
Molecular Weight220.38 g/mol
Exact Mass220.15
IUPAC Name1-butoxy-3-butylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSCCCC
InChIInChI=1S/C11H24O2S/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyHOPLYCXOTGEXLU-UHFFFAOYSA-N
XLogP2.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 52.70
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-butoxy-3-butylsulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-butylsulfanylpropan-2-ol (CID 5338993) is 1-butoxy-3-butylsulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-butylsulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-butylsulfanylpropan-2-ol is CCCCOCC(O)CSCCCC.
What is the InChIKey of 1-butoxy-3-butylsulfanylpropan-2-ol?
The InChIKey is HOPLYCXOTGEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-butoxy-3-butylsulfanylpropan-2-ol?
1-butoxy-3-butylsulfanylpropan-2-ol has a molecular weight of 220.38 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-butylsulfanylpropan-2-ol is sourced from PubChem (CID 5338993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).