1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine

C14H21NO2S2 — CID 64664867

IUPAC1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S2/c1-3-15-11(2)12-5-4-6-13(9-12)18-14-7-8-19(16,17)10-14/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3
InChIKeyCBYACQMMOMHYGJ-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine

1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine (PubChem CID 64664867) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
PubChem CID64664867
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S2/c1-3-15-11(2)12-5-4-6-13(9-12)18-14-7-8-19(16,17)10-14/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3
InChIKeyCBYACQMMOMHYGJ-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclohexylsulfanylphenyl)-N-ethylethanamine
CID 64666325
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol
CID 64666334
N-ethyl-1-[3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79906727
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone
CID 64662312
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 65295071
N-cyclopropyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylacetamide
CID 64665708
N-cyclopropyl-N-ethyl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylacetamide
CID 64663797
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648817
N-butan-2-yl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpropanamide
CID 64665498
1-(3-cyclobutylphenyl)-N-ethylethanamine
CID 114602707
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine (CID 64664867) is 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine is CCNC(C)c1cccc(SC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine?
The InChIKey is CBYACQMMOMHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-3-15-11(2)12-5-4-6-13(9-12)18-14-7-8-19(16,17)10-14/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine?
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine has a molecular weight of 299.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine is sourced from PubChem (CID 64664867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).