methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate

C14H18O2S — CID 135055094

IUPACmethyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@@H](c1ccsc1)[C@@H]1C=C(C)CCC1
InChIInChI=1S/C14H18O2S/c1-10-4-3-5-11(8-10)13(14(15)16-2)12-6-7-17-9-12/h6-9,11,13H,3-5H2,1-2H3/t11-,13+/m0/s1
InChIKeyZCNXNVJMWFQAFP-WCQYABFASA-N
MW250.36 g/mol
LogP3.75
Rot. Bonds3

About methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate

methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate (PubChem CID 135055094) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate
PubChem CID135055094
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@@H](c1ccsc1)[C@@H]1C=C(C)CCC1
InChIInChI=1S/C14H18O2S/c1-10-4-3-5-11(8-10)13(14(15)16-2)12-6-7-17-9-12/h6-9,11,13H,3-5H2,1-2H3/t11-,13+/m0/s1
InChIKeyZCNXNVJMWFQAFP-WCQYABFASA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate (CID 135055094) is methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate is COC(=O)[C@@H](c1ccsc1)[C@@H]1C=C(C)CCC1.
What is the InChIKey of methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate?
The InChIKey is ZCNXNVJMWFQAFP-WCQYABFASA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-4-3-5-11(8-10)13(14(15)16-2)12-6-7-17-9-12/h6-9,11,13H,3-5H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate?
methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate has a molecular weight of 250.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S)-3-methylcyclohex-2-en-1-yl]-2-thiophen-3-ylacetate is sourced from PubChem (CID 135055094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).