2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C20H33NO3S2 — CID 78786540

IUPAC2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSCCC12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H33NO3S2/c1-2-21(18-3-6-26(23,24)14-18)19(22)13-25-5-4-20-10-15-7-16(11-20)9-17(8-15)12-20/h15-18H,2-14H2,1H3
InChIKeyDBAZNZVXKRLKKD-UHFFFAOYSA-N
MW399.62 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 78786540) has the molecular formula C20H33NO3S2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID78786540
Molecular FormulaC20H33NO3S2
Molecular Weight399.62 g/mol
Exact Mass399.19
IUPAC Name2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSCCC12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H33NO3S2/c1-2-21(18-3-6-26(23,24)14-18)19(22)13-25-5-4-20-10-15-7-16(11-20)9-17(8-15)12-20/h15-18H,2-14H2,1H3
InChIKeyDBAZNZVXKRLKKD-UHFFFAOYSA-N
XLogP3.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392466
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9373854
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpiperidin-4-yl)acetamide
CID 110754658
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
1-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylcyclopropane-1-carboxamide
CID 115452794
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 78786540) is 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSCCC12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is DBAZNZVXKRLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S2/c1-2-21(18-3-6-26(23,24)14-18)19(22)13-25-5-4-20-10-15-7-16(11-20)9-17(8-15)12-20/h15-18H,2-14H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 399.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 78786540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).