N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine

C7H13F2NO2S — CID 63922755

IUPACN-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC(F)F)C1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)4-10-6-2-1-3-13(11,12)5-6/h6-7,10H,1-5H2
InChIKeyQKAPDVJVHAOBKS-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.42
Rot. Bonds3

About N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine

N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine (PubChem CID 63922755) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
PubChem CID63922755
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC NameN-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC(F)F)C1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)4-10-6-2-1-3-13(11,12)5-6/h6-7,10H,1-5H2
InChIKeyQKAPDVJVHAOBKS-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
N-(2-cyclopropylpropyl)-1,1-dioxothian-3-amine
CID 115900871
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
CID 103082697
1,1-dioxo-N-(2-piperidin-1-ylpropyl)thian-3-amine
CID 63921831
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol
CID 104860393
1-(cyclopropylamino)-N-(1,1-dioxothian-3-yl)propane-2-sulfonamide
CID 106065916
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine (CID 63922755) is N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC(F)F)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine?
The InChIKey is QKAPDVJVHAOBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)4-10-6-2-1-3-13(11,12)5-6/h6-7,10H,1-5H2.
What are the key properties of N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine?
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine has a molecular weight of 213.25 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).