N-(1-adamantyl)-2-butylsulfanylacetamide

C16H27NOS — CID 3354791

IUPACN-(1-adamantyl)-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NOS/c1-2-3-4-19-11-15(18)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyAKAXFIVFURYPEC-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.60
Rot. Bonds6

About N-(1-adamantyl)-2-butylsulfanylacetamide

N-(1-adamantyl)-2-butylsulfanylacetamide (PubChem CID 3354791) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-(1-adamantyl)-2-butylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-butylsulfanylacetamide
PubChem CID3354791
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-(1-adamantyl)-2-butylsulfanylacetamide
SMILESCCCCSCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NOS/c1-2-3-4-19-11-15(18)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyAKAXFIVFURYPEC-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.60
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-adamantyl)-2-butylsulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-butylsulfanylacetamide (CID 3354791) is N-(1-adamantyl)-2-butylsulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-butylsulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-butylsulfanylacetamide is CCCCSCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-butylsulfanylacetamide?
The InChIKey is AKAXFIVFURYPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-2-3-4-19-11-15(18)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3,(H,17,18).
What are the key properties of N-(1-adamantyl)-2-butylsulfanylacetamide?
N-(1-adamantyl)-2-butylsulfanylacetamide has a molecular weight of 281.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-butylsulfanylacetamide is sourced from PubChem (CID 3354791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).