1-(3,5-difluorophenyl)-2-propylsulfanylethanol

C11H14F2OS — CID 65129891

IUPAC1-(3,5-difluorophenyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H14F2OS/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,2-3,7H2,1H3
InChIKeyDLGHTLCJMQHBOV-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.14
Rot. Bonds5

About 1-(3,5-difluorophenyl)-2-propylsulfanylethanol

1-(3,5-difluorophenyl)-2-propylsulfanylethanol (PubChem CID 65129891) has the molecular formula C11H14F2OS and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-propylsulfanylethanol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-propylsulfanylethanol
PubChem CID65129891
Molecular FormulaC11H14F2OS
Molecular Weight232.29 g/mol
Exact Mass232.07
IUPAC Name1-(3,5-difluorophenyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H14F2OS/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,2-3,7H2,1H3
InChIKeyDLGHTLCJMQHBOV-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,5-difluorophenyl)-2-propylsulfanylethanol?
The IUPAC name of 1-(3,5-difluorophenyl)-2-propylsulfanylethanol (CID 65129891) is 1-(3,5-difluorophenyl)-2-propylsulfanylethanol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-propylsulfanylethanol?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-propylsulfanylethanol is CCCSCC(O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-propylsulfanylethanol?
The InChIKey is DLGHTLCJMQHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2OS/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6,11,14H,2-3,7H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-2-propylsulfanylethanol?
1-(3,5-difluorophenyl)-2-propylsulfanylethanol has a molecular weight of 232.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-propylsulfanylethanol is sourced from PubChem (CID 65129891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).