3-methylsulfanyl-3-sulfanylpropanamide

C4H9NOS2 — CID 123924977

IUPAC3-methylsulfanyl-3-sulfanylpropanamide
SMILESCSC(S)CC(N)=O
InChIInChI=1S/C4H9NOS2/c1-8-4(7)2-3(5)6/h4,7H,2H2,1H3,(H2,5,6)
InChIKeyPURBXDBUTAICCA-UHFFFAOYSA-N
MW151.26 g/mol
LogP0.48
Rot. Bonds3

About 3-methylsulfanyl-3-sulfanylpropanamide

3-methylsulfanyl-3-sulfanylpropanamide (PubChem CID 123924977) has the molecular formula C4H9NOS2 and a molecular weight of 151.26 g/mol. Its IUPAC name is 3-methylsulfanyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name3-methylsulfanyl-3-sulfanylpropanamide
PubChem CID123924977
Molecular FormulaC4H9NOS2
Molecular Weight151.26 g/mol
Exact Mass151.01
IUPAC Name3-methylsulfanyl-3-sulfanylpropanamide
SMILESCSC(S)CC(N)=O
InChIInChI=1S/C4H9NOS2/c1-8-4(7)2-3(5)6/h4,7H,2H2,1H3,(H2,5,6)
InChIKeyPURBXDBUTAICCA-UHFFFAOYSA-N
XLogP0.48
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylpentanediamide
CID 87903266
3-methylbutanamide
CID 87933309
(2-amino-2-oxoethyl)-dihydroxy-sulfanylphosphanium
CID 57080128
(2R)-2-tert-butylbutanediamide
CID 22864144
3-methoxy-3-silylpropanamide
CID 174828342
(3R)-5-amino-3-methyl-5-sulfanylidenepentanamide
CID 173060911
4-amino-2-hydroxy-4-oxobutanethioic S-acid
CID 141334198
(3S)-3-aminobutanamide;hydrochloride
CID 57478871
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
CID 90274310
4-hydroxy-3-methylpentanamide
CID 21402958
(2R)-2-methyl-3-sulfanylbutanamide
CID 177036922
2-methyl-3-sulfanylbutanamide
CID 87275807

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-3-sulfanylpropanamide?
The IUPAC name of 3-methylsulfanyl-3-sulfanylpropanamide (CID 123924977) is 3-methylsulfanyl-3-sulfanylpropanamide.
What is the SMILES notation for 3-methylsulfanyl-3-sulfanylpropanamide?
The canonical SMILES for 3-methylsulfanyl-3-sulfanylpropanamide is CSC(S)CC(N)=O.
What is the InChIKey of 3-methylsulfanyl-3-sulfanylpropanamide?
The InChIKey is PURBXDBUTAICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS2/c1-8-4(7)2-3(5)6/h4,7H,2H2,1H3,(H2,5,6).
What are the key properties of 3-methylsulfanyl-3-sulfanylpropanamide?
3-methylsulfanyl-3-sulfanylpropanamide has a molecular weight of 151.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-3-sulfanylpropanamide is sourced from PubChem (CID 123924977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).