N-(3-fluoropropyl)-1,1-dioxothian-4-amine

C8H16FNO2S — CID 81106682

IUPACN-(3-fluoropropyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCCF)CC1
InChIInChI=1S/C8H16FNO2S/c9-4-1-5-10-8-2-6-13(11,12)7-3-8/h8,10H,1-7H2
InChIKeyHFKAWDULBKYXPN-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.51
Rot. Bonds4

About N-(3-fluoropropyl)-1,1-dioxothian-4-amine

N-(3-fluoropropyl)-1,1-dioxothian-4-amine (PubChem CID 81106682) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is N-(3-fluoropropyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3-fluoropropyl)-1,1-dioxothian-4-amine
PubChem CID81106682
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC NameN-(3-fluoropropyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCCF)CC1
InChIInChI=1S/C8H16FNO2S/c9-4-1-5-10-8-2-6-13(11,12)7-3-8/h8,10H,1-7H2
InChIKeyHFKAWDULBKYXPN-UHFFFAOYSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3-fluoropropyl)-1,1-dioxothian-4-amine (CID 81106682) is N-(3-fluoropropyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3-fluoropropyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3-fluoropropyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCCCF)CC1.
What is the InChIKey of N-(3-fluoropropyl)-1,1-dioxothian-4-amine?
The InChIKey is HFKAWDULBKYXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c9-4-1-5-10-8-2-6-13(11,12)7-3-8/h8,10H,1-7H2.
What are the key properties of N-(3-fluoropropyl)-1,1-dioxothian-4-amine?
N-(3-fluoropropyl)-1,1-dioxothian-4-amine has a molecular weight of 209.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 81106682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).