(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C16H27NO2S — CID 129401308

IUPAC(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(C[C@@H]1C(C)=CCC[C@H]1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H27NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h4,6,14-16H,1,5,7-12H2,2-3H3/t14-,15-,16-/m1/s1
InChIKeyJBSFWONWUVKEQT-BZUAXINKSA-N
MW297.46 g/mol
LogP2.65
Rot. Bonds5

About (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 129401308) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID129401308
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(C[C@@H]1C(C)=CCC[C@H]1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H27NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h4,6,14-16H,1,5,7-12H2,2-3H3/t14-,15-,16-/m1/s1
InChIKeyJBSFWONWUVKEQT-BZUAXINKSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 129437128
N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45236111
(3S)-1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70659127
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 95173693
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-prop-2-enylacetamide
CID 51124309
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
5-[[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 30936980
(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95628081
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 95132352

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 129401308) is (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(C[C@@H]1C(C)=CCC[C@H]1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is JBSFWONWUVKEQT-BZUAXINKSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h4,6,14-16H,1,5,7-12H2,2-3H3/t14-,15-,16-/m1/s1.
What are the key properties of (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 297.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 129401308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).