N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine

C8H16FNO2S — CID 81105893

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine
SMILESO=S1(=O)CCC(CNCCCF)C1
InChIInChI=1S/C8H16FNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h8,10H,1-7H2
InChIKeyYJPWXAWITUJPES-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.37
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 81105893) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine
PubChem CID81105893
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine
SMILESO=S1(=O)CCC(CNCCCF)C1
InChIInChI=1S/C8H16FNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h8,10H,1-7H2
InChIKeyYJPWXAWITUJPES-UHFFFAOYSA-N
XLogP0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methylpropane-2-sulfonyl)pyrrolidine hydrochloride
CID 76145203
3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide
CID 3113026
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione
CID 53536960
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione hydrochloride
CID 53536959
3-Methanesulfonyl-4-(trifluoromethyl)pyrrolidine
CID 122237253
3-(2-Methylpropane-2-sulfonyl)pyrrolidine
CID 76145204
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 61057655
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine
CID 61058644
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
N-[(1,1-dioxothiolan-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 64554599
N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluoroethanamine
CID 80695503
N-(2-fluoroethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 80695516

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine (CID 81105893) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine is O=S1(=O)CCC(CNCCCF)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is YJPWXAWITUJPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h8,10H,1-7H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 209.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 81105893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).