3-sulfanyliminobutan-2-ylideneazanium

C4H9N2S+ — CID 163506548

IUPAC3-sulfanyliminobutan-2-ylideneazanium
SMILESCC(=[NH2+])C(C)=NS
InChIInChI=1S/C4H8N2S/c1-3(5)4(2)6-7/h5,7H,1-2H3/p+1
InChIKeyCZAQXEBDEFAQNV-UHFFFAOYSA-O
MW117.20 g/mol
LogP-0.49
Rot. Bonds1

About 3-sulfanyliminobutan-2-ylideneazanium

3-sulfanyliminobutan-2-ylideneazanium (PubChem CID 163506548) has the molecular formula C4H9N2S+ and a molecular weight of 117.20 g/mol. Its IUPAC name is 3-sulfanyliminobutan-2-ylideneazanium.

Molecular Properties

Compound Name3-sulfanyliminobutan-2-ylideneazanium
PubChem CID163506548
Molecular FormulaC4H9N2S+
Molecular Weight117.20 g/mol
Exact Mass117.05
IUPAC Name3-sulfanyliminobutan-2-ylideneazanium
SMILESCC(=[NH2+])C(C)=NS
InChIInChI=1S/C4H8N2S/c1-3(5)4(2)6-7/h5,7H,1-2H3/p+1
InChIKeyCZAQXEBDEFAQNV-UHFFFAOYSA-O
XLogP-0.49
TPSA37.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Butan-2-imine
CID 12355452
Butane-2,3-diimine
CID 15776164
Pentane-2,4-diimine
CID 22942759
Pentane-2,3-diimine
CID 57170404
(Propan-2-ylideneamino) propanimidothioate
CID 90788598
3-N-methylsulfanylbutane-2,3-diimine
CID 129072956
N-(propan-2-ylideneamino)sulfanylmethanamine
CID 134333441
(NZ)-N-(3-iminobutan-2-ylidene)thiohydroxylamine
CID 138721928
N-butan-2-ylidenethiohydroxylamine
CID 140341455
Butan-2-imine;ethane
CID 142132465
Pentane-2,3,4-triimine
CID 142381690
Butane-2,3-diimine;ethane
CID 143061627

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyliminobutan-2-ylideneazanium?
The IUPAC name of 3-sulfanyliminobutan-2-ylideneazanium (CID 163506548) is 3-sulfanyliminobutan-2-ylideneazanium.
What is the SMILES notation for 3-sulfanyliminobutan-2-ylideneazanium?
The canonical SMILES for 3-sulfanyliminobutan-2-ylideneazanium is CC(=[NH2+])C(C)=NS.
What is the InChIKey of 3-sulfanyliminobutan-2-ylideneazanium?
The InChIKey is CZAQXEBDEFAQNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8N2S/c1-3(5)4(2)6-7/h5,7H,1-2H3/p+1.
What are the key properties of 3-sulfanyliminobutan-2-ylideneazanium?
3-sulfanyliminobutan-2-ylideneazanium has a molecular weight of 117.20 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyliminobutan-2-ylideneazanium is sourced from PubChem (CID 163506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).