[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine

C7H13F2NO2S — CID 115028280

IUPAC[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CC1CC(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)1-5-3-13(11,12)4-6(5)2-10/h5-7H,1-4,10H2
InChIKeyKIKPPWKAMZBLDT-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.26
Rot. Bonds3

About [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine

[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 115028280) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID115028280
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CC1CC(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)1-5-3-13(11,12)4-6(5)2-10/h5-7H,1-4,10H2
InChIKeyKIKPPWKAMZBLDT-UHFFFAOYSA-N
XLogP0.26
TPSA60.16 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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Aminoethyl)-1lambda6-thiolane-1,1-dione hydrochloride
CID 200360
2-(1,1-Dioxothiolan-3-yl)ethanamine
CID 200361
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
3-(Cyclopentylmethylsulfonyl)-4,4,4-trifluorobutan-1-amine
CID 64697882
8-(Difluoromethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 71306117
(4-Fluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84765192
2-(4-Fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84768423
(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84769609
(3,3-Difluoro-1,1-dioxothian-4-yl)methanamine
CID 84775226
(4,4-Difluoro-1,1-dioxothian-3-yl)methanamine
CID 84775227
2-(4,4-Difluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84775228

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine (CID 115028280) is [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine is NCC1CS(=O)(=O)CC1CC(F)F.
What is the InChIKey of [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is KIKPPWKAMZBLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)1-5-3-13(11,12)4-6(5)2-10/h5-7H,1-4,10H2.
What are the key properties of [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
[4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 213.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 115028280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).