3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol

C8H17F2NOS — CID 104862608

IUPAC3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol
SMILESCCSCCCNCC(F)(F)CO
InChIInChI=1S/C8H17F2NOS/c1-2-13-5-3-4-11-6-8(9,10)7-12/h11-12H,2-7H2,1H3
InChIKeyIGMOALKTELALTB-UHFFFAOYSA-N
MW213.29 g/mol
LogP1.35
Rot. Bonds8

About 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol

3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol (PubChem CID 104862608) has the molecular formula C8H17F2NOS and a molecular weight of 213.29 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol
PubChem CID104862608
Molecular FormulaC8H17F2NOS
Molecular Weight213.29 g/mol
Exact Mass213.10
IUPAC Name3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol
SMILESCCSCCCNCC(F)(F)CO
InChIInChI=1S/C8H17F2NOS/c1-2-13-5-3-4-11-6-8(9,10)7-12/h11-12H,2-7H2,1H3
InChIKeyIGMOALKTELALTB-UHFFFAOYSA-N
XLogP1.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 51.35
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 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol (CID 104862608) is 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol is CCSCCCNCC(F)(F)CO.
What is the InChIKey of 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol?
The InChIKey is IGMOALKTELALTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2NOS/c1-2-13-5-3-4-11-6-8(9,10)7-12/h11-12H,2-7H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol?
3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol has a molecular weight of 213.29 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104862608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).