ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate

C15H27NO3S — CID 116538199

IUPACethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC1CCCCS1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-11-8-6-7-9-20-11/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyFGUQZNJOZMHOQK-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.61
Rot. Bonds5

About ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate (PubChem CID 116538199) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate
PubChem CID116538199
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCC1CCCCS1)C(C)(C)C
InChIInChI=1S/C15H27NO3S/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-11-8-6-7-9-20-11/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyFGUQZNJOZMHOQK-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
CID 104916881
Ethyl 3-[[2-(thian-4-yl)acetyl]amino]propanoate
CID 80709324
Ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate
CID 104917554
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 104917669
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 104917856
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891
Ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917906
Ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
CID 104918427
Ethyl 2-[(2-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104919974
Ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
CID 104920171
Ethyl 3,3-dimethyl-2-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]butanoate
CID 105827304
Ethyl 3,3-dimethyl-2-[(2-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 105864686

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate (CID 116538199) is ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCC1CCCCS1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate?
The InChIKey is FGUQZNJOZMHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-11-8-6-7-9-20-11/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate has a molecular weight of 301.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate is sourced from PubChem (CID 116538199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).