N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine

C12H21NO2S — CID 63922041

IUPACN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CC=CCC2)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)8-4-7-12(10-16)13-9-11-5-2-1-3-6-11/h1-2,11-13H,3-10H2
InChIKeyFQQZITINDDZSKB-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.51
Rot. Bonds3

About N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine

N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 63922041) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID63922041
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CC=CCC2)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)8-4-7-12(10-16)13-9-11-5-2-1-3-6-11/h1-2,11-13H,3-10H2
InChIKeyFQQZITINDDZSKB-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.51
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-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine (CID 63922041) is N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC2CC=CCC2)C1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is FQQZITINDDZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-16(15)8-4-7-12(10-16)13-9-11-5-2-1-3-6-11/h1-2,11-13H,3-10H2.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine?
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 243.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).