[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol

C14H25NO3S — CID 103277876

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
SMILESCC1=CC(C)CC(C(O)C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-9,15H2,1-2H3
InChIKeyGVFWBWNFKVTADP-UHFFFAOYSA-N
MW287.42 g/mol
LogP1.10
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol (PubChem CID 103277876) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
PubChem CID103277876
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
SMILESCC1=CC(C)CC(C(O)C2(CN)CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-9,15H2,1-2H3
InChIKeyGVFWBWNFKVTADP-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.10
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-[(3,5-Dimethylcyclohex-3-en-1-yl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 103277841
[3-(Aminomethyl)-1,1-dioxothiolan-3-yl]-cyclohex-3-en-1-ylmethanol
CID 113290094

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol (CID 103277876) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol is CC1=CC(C)CC(C(O)C2(CN)CCS(=O)(=O)C2)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The InChIKey is GVFWBWNFKVTADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5,10,12-13,16H,3-4,6-9,15H2,1-2H3.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol has a molecular weight of 287.42 g/mol, XLogP of 1.10, 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]-(3,5-dimethylcyclohex-3-en-1-yl)methanol is sourced from PubChem (CID 103277876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).