1-butoxy-3-hexylsulfanylpropan-2-ol

C13H28O2S — CID 21423881

IUPAC1-butoxy-3-hexylsulfanylpropan-2-ol
SMILESCCCCCCSCC(O)COCCCC
InChIInChI=1S/C13H28O2S/c1-3-5-7-8-10-16-12-13(14)11-15-9-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyHBZBEYNDJBNSBL-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.48
Rot. Bonds12

About 1-butoxy-3-hexylsulfanylpropan-2-ol

1-butoxy-3-hexylsulfanylpropan-2-ol (PubChem CID 21423881) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 1-butoxy-3-hexylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-hexylsulfanylpropan-2-ol
PubChem CID21423881
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name1-butoxy-3-hexylsulfanylpropan-2-ol
SMILESCCCCCCSCC(O)COCCCC
InChIInChI=1S/C13H28O2S/c1-3-5-7-8-10-16-12-13(14)11-15-9-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyHBZBEYNDJBNSBL-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.48
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-hexylsulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-hexylsulfanylpropan-2-ol (CID 21423881) is 1-butoxy-3-hexylsulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-hexylsulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-hexylsulfanylpropan-2-ol is CCCCCCSCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-hexylsulfanylpropan-2-ol?
The InChIKey is HBZBEYNDJBNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-3-5-7-8-10-16-12-13(14)11-15-9-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-butoxy-3-hexylsulfanylpropan-2-ol?
1-butoxy-3-hexylsulfanylpropan-2-ol has a molecular weight of 248.43 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-hexylsulfanylpropan-2-ol is sourced from PubChem (CID 21423881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).