N-(1-phenylsulfanyloctan-2-yl)acetamide

C16H25NOS — CID 13447275

IUPACN-(1-phenylsulfanyloctan-2-yl)acetamide
SMILESCCCCCCC(CSc1ccccc1)NC(C)=O
InChIInChI=1S/C16H25NOS/c1-3-4-5-7-10-15(17-14(2)18)13-19-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13H2,1-2H3,(H,17,18)
InChIKeyHUTAPBWQJLMYRA-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.25
Rot. Bonds9

About N-(1-phenylsulfanyloctan-2-yl)acetamide

N-(1-phenylsulfanyloctan-2-yl)acetamide (PubChem CID 13447275) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-(1-phenylsulfanyloctan-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-phenylsulfanyloctan-2-yl)acetamide
PubChem CID13447275
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-(1-phenylsulfanyloctan-2-yl)acetamide
SMILESCCCCCCC(CSc1ccccc1)NC(C)=O
InChIInChI=1S/C16H25NOS/c1-3-4-5-7-10-15(17-14(2)18)13-19-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13H2,1-2H3,(H,17,18)
InChIKeyHUTAPBWQJLMYRA-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(1-phenylsulfanyloctan-2-yl)acetamide?
The IUPAC name of N-(1-phenylsulfanyloctan-2-yl)acetamide (CID 13447275) is N-(1-phenylsulfanyloctan-2-yl)acetamide.
What is the SMILES notation for N-(1-phenylsulfanyloctan-2-yl)acetamide?
The canonical SMILES for N-(1-phenylsulfanyloctan-2-yl)acetamide is CCCCCCC(CSc1ccccc1)NC(C)=O.
What is the InChIKey of N-(1-phenylsulfanyloctan-2-yl)acetamide?
The InChIKey is HUTAPBWQJLMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-4-5-7-10-15(17-14(2)18)13-19-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13H2,1-2H3,(H,17,18).
What are the key properties of N-(1-phenylsulfanyloctan-2-yl)acetamide?
N-(1-phenylsulfanyloctan-2-yl)acetamide has a molecular weight of 279.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylsulfanyloctan-2-yl)acetamide is sourced from PubChem (CID 13447275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).