ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate

C16H31NO3S — CID 104918427

IUPACethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCCCSC)C(C)(C)C
InChIInChI=1S/C16H31NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-9-7-8-10-12-21-5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyJKGKGYPVJSXRET-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.25
Rot. Bonds10

About ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate (PubChem CID 104918427) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
PubChem CID104918427
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nameethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCCCSC)C(C)(C)C
InChIInChI=1S/C16H31NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-9-7-8-10-12-21-5/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyJKGKGYPVJSXRET-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,3-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 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
Ethyl 3,3-dimethyl-2-[(2-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 105883459
Ethyl 3,3-dimethyl-2-[(4-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 105883482
3,3-Dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoic acid
CID 105900906

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate (CID 104918427) is ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCCCCCSC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate?
The InChIKey is JKGKGYPVJSXRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-6-20-15(19)13(16(2,3)4)14(18)17-11-9-7-8-10-12-21-5/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate has a molecular weight of 317.50 g/mol, XLogP of 3.25, 10 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-(6-methylsulfanylhexylcarbamoyl)butanoate is sourced from PubChem (CID 104918427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).