N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C13H23NO2S — CID 64903913

IUPACN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-2-14-13(11-6-4-3-5-7-11)12-8-9-17(15,16)10-12/h6,12-14H,2-5,7-10H2,1H3
InChIKeyYPSSKGKPEBKRHP-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.90
Rot. Bonds4

About N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 64903913) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID64903913
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-2-14-13(11-6-4-3-5-7-11)12-8-9-17(15,16)10-12/h6,12-14H,2-5,7-10H2,1H3
InChIKeyYPSSKGKPEBKRHP-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 64903913) is N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(C1=CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is YPSSKGKPEBKRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-2-14-13(11-6-4-3-5-7-11)12-8-9-17(15,16)10-12/h6,12-14H,2-5,7-10H2,1H3.
What are the key properties of N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 257.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 64903913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).