1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide

C6H13F2NO3S2 — CID 103834774

IUPAC1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCSCCCO)C(F)F
InChIInChI=1S/C6H13F2NO3S2/c7-6(8)14(11,12)9-2-5-13-4-1-3-10/h6,9-10H,1-5H2
InChIKeyATMWLYDSNNWHER-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.24
Rot. Bonds8

About 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide

1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide (PubChem CID 103834774) has the molecular formula C6H13F2NO3S2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
PubChem CID103834774
Molecular FormulaC6H13F2NO3S2
Molecular Weight249.30 g/mol
Exact Mass249.03
IUPAC Name1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide
SMILESO=S(=O)(NCCSCCCO)C(F)F
InChIInChI=1S/C6H13F2NO3S2/c7-6(8)14(11,12)9-2-5-13-4-1-3-10/h6,9-10H,1-5H2
InChIKeyATMWLYDSNNWHER-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide (CID 103834774) is 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide is O=S(=O)(NCCSCCCO)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
The InChIKey is ATMWLYDSNNWHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2NO3S2/c7-6(8)14(11,12)9-2-5-13-4-1-3-10/h6,9-10H,1-5H2.
What are the key properties of 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide?
1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide has a molecular weight of 249.30 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]methanesulfonamide is sourced from PubChem (CID 103834774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).