2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide

C17H35NO2S — CID 91215584

IUPAC2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide
SMILESCCSCC(=O)NCCCOC(C)(C)CCC(C)C(C)C
InChIInChI=1S/C17H35NO2S/c1-7-21-13-16(19)18-11-8-12-20-17(5,6)10-9-15(4)14(2)3/h14-15H,7-13H2,1-6H3,(H,18,19)
InChIKeyCGTHGWVCAMQQKM-UHFFFAOYSA-N
MW317.54 g/mol
LogP4.11
Rot. Bonds12

About 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide

2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide (PubChem CID 91215584) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide
PubChem CID91215584
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC Name2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide
SMILESCCSCC(=O)NCCCOC(C)(C)CCC(C)C(C)C
InChIInChI=1S/C17H35NO2S/c1-7-21-13-16(19)18-11-8-12-20-17(5,6)10-9-15(4)14(2)3/h14-15H,7-13H2,1-6H3,(H,18,19)
InChIKeyCGTHGWVCAMQQKM-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide?
The IUPAC name of 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide (CID 91215584) is 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide?
The canonical SMILES for 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide is CCSCC(=O)NCCCOC(C)(C)CCC(C)C(C)C.
What is the InChIKey of 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide?
The InChIKey is CGTHGWVCAMQQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-7-21-13-16(19)18-11-8-12-20-17(5,6)10-9-15(4)14(2)3/h14-15H,7-13H2,1-6H3,(H,18,19).
What are the key properties of 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide?
2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide has a molecular weight of 317.54 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide is sourced from PubChem (CID 91215584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).