N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine

C11H19F2NO2S — CID 114150616

IUPACN-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCC(F)(F)C2)C1
InChIInChI=1S/C11H19F2NO2S/c12-11(13)4-3-9(6-11)7-14-10-2-1-5-17(15,16)8-10/h9-10,14H,1-8H2
InChIKeyUISFUDCRCLZKOT-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.59
Rot. Bonds3

About N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine

N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 114150616) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
PubChem CID114150616
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCC(F)(F)C2)C1
InChIInChI=1S/C11H19F2NO2S/c12-11(13)4-3-9(6-11)7-14-10-2-1-5-17(15,16)8-10/h9-10,14H,1-8H2
InChIKeyUISFUDCRCLZKOT-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 107411501
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxothian-3-amine
CID 107269974
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine
CID 103276802
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-[(3,3-difluorocyclobutyl)methyl]cyclobutanamine
CID 130731920
N-(2-cyclopropylpropyl)-1,1-dioxothian-3-amine
CID 115900871
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine (CID 114150616) is N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC2CCC(F)(F)C2)C1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is UISFUDCRCLZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c12-11(13)4-3-9(6-11)7-14-10-2-1-5-17(15,16)8-10/h9-10,14H,1-8H2.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 267.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 114150616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).