N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide

C10H21F2NO2S2 — CID 139325565

IUPACN-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide
SMILESCCC(C)(S)C(C)(C)CS(=O)(=O)NC(C)(F)F
InChIInChI=1S/C10H21F2NO2S2/c1-6-9(4,16)8(2,3)7-17(14,15)13-10(5,11)12/h13,16H,6-7H2,1-5H3
InChIKeyHSFRFLZLZQGWSH-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.64
Rot. Bonds6

About N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide

N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide (PubChem CID 139325565) has the molecular formula C10H21F2NO2S2 and a molecular weight of 289.41 g/mol. Its IUPAC name is N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide
PubChem CID139325565
Molecular FormulaC10H21F2NO2S2
Molecular Weight289.41 g/mol
Exact Mass289.10
IUPAC NameN-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide
SMILESCCC(C)(S)C(C)(C)CS(=O)(=O)NC(C)(F)F
InChIInChI=1S/C10H21F2NO2S2/c1-6-9(4,16)8(2,3)7-17(14,15)13-10(5,11)12/h13,16H,6-7H2,1-5H3
InChIKeyHSFRFLZLZQGWSH-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide?
The IUPAC name of N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide (CID 139325565) is N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide.
What is the SMILES notation for N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide?
The canonical SMILES for N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide is CCC(C)(S)C(C)(C)CS(=O)(=O)NC(C)(F)F.
What is the InChIKey of N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide?
The InChIKey is HSFRFLZLZQGWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2NO2S2/c1-6-9(4,16)8(2,3)7-17(14,15)13-10(5,11)12/h13,16H,6-7H2,1-5H3.
What are the key properties of N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide?
N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide has a molecular weight of 289.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoroethyl)-2,2,3-trimethyl-3-sulfanylpentane-1-sulfonamide is sourced from PubChem (CID 139325565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).