N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H18N2O2S — CID 66557586

IUPACN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESO=S1(=O)CCC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O2S/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10/h9H,1-8H2,(H,11,12)
InChIKeyPRRZYVAQQCJIEQ-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.74
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 66557586) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID66557586
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESO=S1(=O)CCC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O2S/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10/h9H,1-8H2,(H,11,12)
InChIKeyPRRZYVAQQCJIEQ-UHFFFAOYSA-N
XLogP0.74
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 66557586) is N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is O=S1(=O)CCC(NC2=NCCCCC2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PRRZYVAQQCJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10/h9H,1-8H2,(H,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 230.33 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 66557586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).