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

C9H19NO2S — CID 60733783

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h9-10H,2-8H2,1H3
InChIKeySXVAYLQSVFHSDP-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.81
Rot. Bonds5

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

N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine (PubChem CID 60733783) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine
PubChem CID60733783
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h9-10H,2-8H2,1H3
InChIKeySXVAYLQSVFHSDP-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.81
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-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine (CID 60733783) is N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine is CCCCNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine?
The InChIKey is SXVAYLQSVFHSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h9-10H,2-8H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]butan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.81, 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]butan-1-amine is sourced from PubChem (CID 60733783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).