N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide

C9H17NO3S2 — CID 47135984

IUPACN-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
SMILESCCSC(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S2/c1-3-14-7(2)9(11)10-8-4-5-15(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11)
InChIKeyUWZWVCFVZZIFIU-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.43
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide (PubChem CID 47135984) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
PubChem CID47135984
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
SMILESCCSC(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S2/c1-3-14-7(2)9(11)10-8-4-5-15(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11)
InChIKeyUWZWVCFVZZIFIU-UHFFFAOYSA-N
XLogP0.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8939739
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373279
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373280
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 26633008
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 26633062
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide (CID 47135984) is N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide is CCSC(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide?
The InChIKey is UWZWVCFVZZIFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-3-14-7(2)9(11)10-8-4-5-15(12,13)6-8/h7-8H,3-6H2,1-2H3,(H,10,11).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide has a molecular weight of 251.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide is sourced from PubChem (CID 47135984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).