1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol

C12H17F2NOS — CID 43167468

IUPAC1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-2-5-15-7-9(16)8-17-10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyAWPYGTMYMXPDKK-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.42
Rot. Bonds7

About 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol

1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol (PubChem CID 43167468) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
PubChem CID43167468
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-2-5-15-7-9(16)8-17-10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyAWPYGTMYMXPDKK-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol (CID 43167468) is 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol?
The InChIKey is AWPYGTMYMXPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-2-5-15-7-9(16)8-17-10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol?
1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol has a molecular weight of 261.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43167468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).