N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine

C9H16F2N2O2S — CID 134285068

IUPACN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine
SMILESCC1(NCC2(N)CC(F)(F)C2)CS(=O)(=O)C1
InChIInChI=1S/C9H16F2N2O2S/c1-7(5-16(14,15)6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3
InChIKeyBKXBKSOEMLIOTN-UHFFFAOYSA-N
MW254.30 g/mol
LogP-0.11
Rot. Bonds3

About N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine

N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine (PubChem CID 134285068) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine
PubChem CID134285068
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC NameN-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine
SMILESCC1(NCC2(N)CC(F)(F)C2)CS(=O)(=O)C1
InChIInChI=1S/C9H16F2N2O2S/c1-7(5-16(14,15)6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3
InChIKeyBKXBKSOEMLIOTN-UHFFFAOYSA-N
XLogP-0.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine?
The IUPAC name of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine (CID 134285068) is N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine is CC1(NCC2(N)CC(F)(F)C2)CS(=O)(=O)C1.
What is the InChIKey of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine?
The InChIKey is BKXBKSOEMLIOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-7(5-16(14,15)6-7)13-4-8(12)2-9(10,11)3-8/h13H,2-6,12H2,1H3.
What are the key properties of N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine?
N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine has a molecular weight of 254.30 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-3,3-difluorocyclobutyl)methyl]-3-methyl-1,1-dioxothietan-3-amine is sourced from PubChem (CID 134285068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).