S-(1,2,2-triaminopropyl) ethanethioate

C5H13N3OS — CID 89136043

IUPACS-(1,2,2-triaminopropyl) ethanethioate
SMILESCC(=O)SC(N)C(C)(N)N
InChIInChI=1S/C5H13N3OS/c1-3(9)10-4(6)5(2,7)8/h4H,6-8H2,1-2H3
InChIKeyFXZGYQRDHAHYNO-UHFFFAOYSA-N
MW163.25 g/mol
LogP-0.82
Rot. Bonds2

About S-(1,2,2-triaminopropyl) ethanethioate

S-(1,2,2-triaminopropyl) ethanethioate (PubChem CID 89136043) has the molecular formula C5H13N3OS and a molecular weight of 163.25 g/mol. Its IUPAC name is S-(1,2,2-triaminopropyl) ethanethioate.

Molecular Properties

Compound NameS-(1,2,2-triaminopropyl) ethanethioate
PubChem CID89136043
Molecular FormulaC5H13N3OS
Molecular Weight163.25 g/mol
Exact Mass163.08
IUPAC NameS-(1,2,2-triaminopropyl) ethanethioate
SMILESCC(=O)SC(N)C(C)(N)N
InChIInChI=1S/C5H13N3OS/c1-3(9)10-4(6)5(2,7)8/h4H,6-8H2,1-2H3
InChIKeyFXZGYQRDHAHYNO-UHFFFAOYSA-N
XLogP-0.82
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-methylbutan-2-one
CID 4913006
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
methyl 2-acetylsulfanylpropanoate
CID 72585617
2,3-diamino-3-methylbutanamide
CID 163442937
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
2-acetylsulfanyl-3-aminopropanoic acid
CID 174787326
1-acetylsulfanylethyl(dimethyl)azanium
CID 173300468
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
acetic acid;ethane-1,1-diamine
CID 157325550
bis(2,3-dimethylbut-3-en-2-amine);dihydrochloride
CID 174877306
1,1-diaminopropan-2-one;dihydrochloride
CID 21126739

Frequently Asked Questions

What is the IUPAC name of S-(1,2,2-triaminopropyl) ethanethioate?
The IUPAC name of S-(1,2,2-triaminopropyl) ethanethioate (CID 89136043) is S-(1,2,2-triaminopropyl) ethanethioate.
What is the SMILES notation for S-(1,2,2-triaminopropyl) ethanethioate?
The canonical SMILES for S-(1,2,2-triaminopropyl) ethanethioate is CC(=O)SC(N)C(C)(N)N.
What is the InChIKey of S-(1,2,2-triaminopropyl) ethanethioate?
The InChIKey is FXZGYQRDHAHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3OS/c1-3(9)10-4(6)5(2,7)8/h4H,6-8H2,1-2H3.
What are the key properties of S-(1,2,2-triaminopropyl) ethanethioate?
S-(1,2,2-triaminopropyl) ethanethioate has a molecular weight of 163.25 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,2,2-triaminopropyl) ethanethioate is sourced from PubChem (CID 89136043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).