1-acetylsulfanylethylideneazanium

C4H8NOS+ — CID 172859832

IUPAC1-acetylsulfanylethylideneazanium
SMILESCC(=[NH2+])SC(C)=O
InChIInChI=1S/C4H7NOS/c1-3(5)7-4(2)6/h5H,1-2H3/p+1
InChIKeyDIEAACFJZJKWAV-UHFFFAOYSA-O
MW118.18 g/mol
LogP-0.56
Rot. Bonds

About 1-acetylsulfanylethylideneazanium

1-acetylsulfanylethylideneazanium (PubChem CID 172859832) has the molecular formula C4H8NOS+ and a molecular weight of 118.18 g/mol. Its IUPAC name is 1-acetylsulfanylethylideneazanium.

Molecular Properties

Compound Name1-acetylsulfanylethylideneazanium
PubChem CID172859832
Molecular FormulaC4H8NOS+
Molecular Weight118.18 g/mol
Exact Mass118.03
IUPAC Name1-acetylsulfanylethylideneazanium
SMILESCC(=[NH2+])SC(C)=O
InChIInChI=1S/C4H7NOS/c1-3(5)7-4(2)6/h5H,1-2H3/p+1
InChIKeyDIEAACFJZJKWAV-UHFFFAOYSA-O
XLogP-0.56
TPSA42.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-methylbutan-2-one
CID 4913006
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417
C2H6MgO3
CID 45051722
pent-3-en-2-one
CID 12248
Lithium pentane-2,4-dione
CID 86735745
acetic acid;sulfanediol
CID 87083890
(E)-hex-3-ene-2,5-dione
CID 5363639
acetic acid;triiodosamarium
CID 174886027
silver;iridium(3+);tetraacetate
CID 175390811
CID 5359261
CID 5359261
argon;propan-2-one
CID 19604749
silver bis(propan-2-one)
CID 71340648

Frequently Asked Questions

What is the IUPAC name of 1-acetylsulfanylethylideneazanium?
The IUPAC name of 1-acetylsulfanylethylideneazanium (CID 172859832) is 1-acetylsulfanylethylideneazanium.
What is the SMILES notation for 1-acetylsulfanylethylideneazanium?
The canonical SMILES for 1-acetylsulfanylethylideneazanium is CC(=[NH2+])SC(C)=O.
What is the InChIKey of 1-acetylsulfanylethylideneazanium?
The InChIKey is DIEAACFJZJKWAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NOS/c1-3(5)7-4(2)6/h5H,1-2H3/p+1.
What are the key properties of 1-acetylsulfanylethylideneazanium?
1-acetylsulfanylethylideneazanium has a molecular weight of 118.18 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylsulfanylethylideneazanium is sourced from PubChem (CID 172859832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).