2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide

C12H25NO2S — CID 65112153

IUPAC2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
SMILESCCCCSCC(=O)NCC(O)(CC)CC
InChIInChI=1S/C12H25NO2S/c1-4-7-8-16-9-11(14)13-10-12(15,5-2)6-3/h15H,4-10H2,1-3H3,(H,13,14)
InChIKeyYCRBTMQKLZWPNG-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.19
Rot. Bonds9

About 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide

2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide (PubChem CID 65112153) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
PubChem CID65112153
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
SMILESCCCCSCC(=O)NCC(O)(CC)CC
InChIInChI=1S/C12H25NO2S/c1-4-7-8-16-9-11(14)13-10-12(15,5-2)6-3/h15H,4-10H2,1-3H3,(H,13,14)
InChIKeyYCRBTMQKLZWPNG-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide (CID 65112153) is 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide is CCCCSCC(=O)NCC(O)(CC)CC.
What is the InChIKey of 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide?
The InChIKey is YCRBTMQKLZWPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-7-8-16-9-11(14)13-10-12(15,5-2)6-3/h15H,4-10H2,1-3H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide?
2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide has a molecular weight of 247.40 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide is sourced from PubChem (CID 65112153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).