1-butylsulfanyl-3-phenoxypropan-2-ol

C13H20O2S — CID 2842946

IUPAC1-butylsulfanyl-3-phenoxypropan-2-ol
SMILESCCCCSCC(O)COc1ccccc1
InChIInChI=1S/C13H20O2S/c1-2-3-9-16-11-12(14)10-15-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyAOPMMDJCCHLNPJ-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.96
Rot. Bonds8

About 1-butylsulfanyl-3-phenoxypropan-2-ol

1-butylsulfanyl-3-phenoxypropan-2-ol (PubChem CID 2842946) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butylsulfanyl-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-3-phenoxypropan-2-ol
PubChem CID2842946
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-butylsulfanyl-3-phenoxypropan-2-ol
SMILESCCCCSCC(O)COc1ccccc1
InChIInChI=1S/C13H20O2S/c1-2-3-9-16-11-12(14)10-15-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyAOPMMDJCCHLNPJ-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.96
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-butylsulfanyl-3-phenoxypropan-2-ol?
The IUPAC name of 1-butylsulfanyl-3-phenoxypropan-2-ol (CID 2842946) is 1-butylsulfanyl-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-3-phenoxypropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-3-phenoxypropan-2-ol is CCCCSCC(O)COc1ccccc1.
What is the InChIKey of 1-butylsulfanyl-3-phenoxypropan-2-ol?
The InChIKey is AOPMMDJCCHLNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-9-16-11-12(14)10-15-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3.
What are the key properties of 1-butylsulfanyl-3-phenoxypropan-2-ol?
1-butylsulfanyl-3-phenoxypropan-2-ol has a molecular weight of 240.37 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-phenoxypropan-2-ol is sourced from PubChem (CID 2842946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).