[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol

C12H21NO3S — CID 113290094

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
SMILESNCC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-9,13H2
InChIKeyVTINQKRURVBBSZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.47
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol (PubChem CID 113290094) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
PubChem CID113290094
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
SMILESNCC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-9,13H2
InChIKeyVTINQKRURVBBSZ-UHFFFAOYSA-N
XLogP0.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91358613
[3-(Aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277876
3-[Cyclohex-3-en-1-yl(hydroxy)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338302

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol (CID 113290094) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol is NCC1(C(O)C2CC=CCC2)CCS(=O)(=O)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is VTINQKRURVBBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c13-8-12(6-7-17(15,16)9-12)11(14)10-4-2-1-3-5-10/h1-2,10-11,14H,3-9,13H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 259.37 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 113290094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).