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

C9H19NO3S — CID 43511645

IUPACN-(3-methoxypropyl)-1,1-dioxothian-4-amine
SMILESCOCCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-13-6-2-5-10-9-3-7-14(11,12)8-4-9/h9-10H,2-8H2,1H3
InChIKeyGTKCLPNGZOOJBB-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.19
Rot. Bonds5

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

N-(3-methoxypropyl)-1,1-dioxothian-4-amine (PubChem CID 43511645) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-1,1-dioxothian-4-amine
PubChem CID43511645
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC NameN-(3-methoxypropyl)-1,1-dioxothian-4-amine
SMILESCOCCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-13-6-2-5-10-9-3-7-14(11,12)8-4-9/h9-10H,2-8H2,1H3
InChIKeyGTKCLPNGZOOJBB-UHFFFAOYSA-N
XLogP0.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxypropyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3-methoxypropyl)-1,1-dioxothian-4-amine (CID 43511645) is N-(3-methoxypropyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3-methoxypropyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3-methoxypropyl)-1,1-dioxothian-4-amine is COCCCNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(3-methoxypropyl)-1,1-dioxothian-4-amine?
The InChIKey is GTKCLPNGZOOJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-13-6-2-5-10-9-3-7-14(11,12)8-4-9/h9-10H,2-8H2,1H3.
What are the key properties of N-(3-methoxypropyl)-1,1-dioxothian-4-amine?
N-(3-methoxypropyl)-1,1-dioxothian-4-amine has a molecular weight of 221.32 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).