1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one

C16H21NOS — CID 162402625

IUPAC1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one
SMILESCC#CC(=O)[C@@]1(C)[C@@H](Cc2cncs2)CCC[C@@H]1C
InChIInChI=1S/C16H21NOS/c1-4-6-15(18)16(3)12(2)7-5-8-13(16)9-14-10-17-11-19-14/h10-13H,5,7-9H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeySZMUNHKUTVFCFX-WOSRLPQWSA-N
MW275.42 g/mol
LogP3.72
Rot. Bonds3

About 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one

1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one (PubChem CID 162402625) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one
PubChem CID162402625
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one
SMILESCC#CC(=O)[C@@]1(C)[C@@H](Cc2cncs2)CCC[C@@H]1C
InChIInChI=1S/C16H21NOS/c1-4-6-15(18)16(3)12(2)7-5-8-13(16)9-14-10-17-11-19-14/h10-13H,5,7-9H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeySZMUNHKUTVFCFX-WOSRLPQWSA-N
XLogP3.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one?
The IUPAC name of 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one (CID 162402625) is 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one.
What is the SMILES notation for 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one?
The canonical SMILES for 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one is CC#CC(=O)[C@@]1(C)[C@@H](Cc2cncs2)CCC[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one?
The InChIKey is SZMUNHKUTVFCFX-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H21NOS/c1-4-6-15(18)16(3)12(2)7-5-8-13(16)9-14-10-17-11-19-14/h10-13H,5,7-9H2,1-3H3/t12-,13+,16+/m0/s1.
What are the key properties of 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one?
1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one has a molecular weight of 275.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one is sourced from PubChem (CID 162402625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).