2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol

C11H23F2NOS — CID 138467407

IUPAC2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol
SMILESCC(C)NCCC(F)(F)CCOC(C)(C)S
InChIInChI=1S/C11H23F2NOS/c1-9(2)14-7-5-11(12,13)6-8-15-10(3,4)16/h9,14,16H,5-8H2,1-4H3
InChIKeyUWKDKRRRIUJNMX-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.08
Rot. Bonds8

About 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol

2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol (PubChem CID 138467407) has the molecular formula C11H23F2NOS and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol.

Molecular Properties

Compound Name2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol
PubChem CID138467407
Molecular FormulaC11H23F2NOS
Molecular Weight255.37 g/mol
Exact Mass255.15
IUPAC Name2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol
SMILESCC(C)NCCC(F)(F)CCOC(C)(C)S
InChIInChI=1S/C11H23F2NOS/c1-9(2)14-7-5-11(12,13)6-8-15-10(3,4)16/h9,14,16H,5-8H2,1-4H3
InChIKeyUWKDKRRRIUJNMX-UHFFFAOYSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol?
The IUPAC name of 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol (CID 138467407) is 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol.
What is the SMILES notation for 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol?
The canonical SMILES for 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol is CC(C)NCCC(F)(F)CCOC(C)(C)S.
What is the InChIKey of 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol?
The InChIKey is UWKDKRRRIUJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F2NOS/c1-9(2)14-7-5-11(12,13)6-8-15-10(3,4)16/h9,14,16H,5-8H2,1-4H3.
What are the key properties of 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol?
2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol has a molecular weight of 255.37 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-5-(propan-2-ylamino)pentoxy]propane-2-thiol is sourced from PubChem (CID 138467407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).