2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine

C14H29NO2S — CID 55083892

IUPAC2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine
SMILESCCCCCC(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO2S/c1-4-5-6-7-13(10-15-12(2)3)14-8-9-18(16,17)11-14/h12-15H,4-11H2,1-3H3
InChIKeyLBNZCCPWXVURIR-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.62
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine (PubChem CID 55083892) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine
PubChem CID55083892
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine
SMILESCCCCCC(CNC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H29NO2S/c1-4-5-6-7-13(10-15-12(2)3)14-8-9-18(16,17)11-14/h12-15H,4-11H2,1-3H3
InChIKeyLBNZCCPWXVURIR-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.62
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 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine (CID 55083892) is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine is CCCCCC(CNC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine?
The InChIKey is LBNZCCPWXVURIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-4-5-6-7-13(10-15-12(2)3)14-8-9-18(16,17)11-14/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine has a molecular weight of 275.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylheptan-1-amine is sourced from PubChem (CID 55083892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).