4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol

C13H19NO3S2 — CID 66347455

IUPAC4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
SMILESCCNCc1cccc(SC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H19NO3S2/c1-2-14-7-10-4-3-5-11(6-10)18-13-9-19(16,17)8-12(13)15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyZPKZEXKWWHSREB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.05
Rot. Bonds5

About 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol

4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol (PubChem CID 66347455) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
PubChem CID66347455
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol
SMILESCCNCc1cccc(SC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C13H19NO3S2/c1-2-14-7-10-4-3-5-11(6-10)18-13-9-19(16,17)8-12(13)15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyZPKZEXKWWHSREB-UHFFFAOYSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-1,1-dioxothiolan-3-ol
CID 64666334
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 167925671
N-[[3-(3,5-dimethylcyclohexyl)sulfanylphenyl]methyl]ethanamine
CID 66346860
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
N-[[3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methyl]ethanamine
CID 79906991

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol (CID 66347455) is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol is CCNCc1cccc(SC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
The InChIKey is ZPKZEXKWWHSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-2-14-7-10-4-3-5-11(6-10)18-13-9-19(16,17)8-12(13)15/h3-6,12-15H,2,7-9H2,1H3.
What are the key properties of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol?
4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol has a molecular weight of 301.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 66347455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).