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

C16H25NO2S — CID 129437128

IUPAC(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(C[C@@H]1C(C)=CCC[C@H]1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h1,6,14-16H,5,7-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyWBFLXOZZMDNYRP-OWCLPIDISA-N
MW295.45 g/mol
LogP2.10
Rot. Bonds4

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

(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 129437128) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID129437128
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(C[C@@H]1C(C)=CCC[C@H]1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h1,6,14-16H,5,7-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyWBFLXOZZMDNYRP-OWCLPIDISA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 129401308
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 124851494
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
1,1-dioxo-N-(3-piperidin-1-ylpropyl)-N-prop-2-ynylthiolan-3-amine
CID 86803456
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 129437128) is (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-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 (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is WBFLXOZZMDNYRP-OWCLPIDISA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-9-17(15-8-10-20(18,19)12-15)11-16-13(2)6-5-7-14(16)3/h1,6,14-16H,5,7-12H2,2-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 295.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 129437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).