methylidene-methylsulfanyl-propan-2-ylazanium

C5H12NS+ — CID 123292505

IUPACmethylidene-methylsulfanyl-propan-2-ylazanium
SMILESC=[N+](SC)C(C)C
InChIInChI=1S/C5H12NS/c1-5(2)6(3)7-4/h5H,3H2,1-2,4H3/q+1
InChIKeyWBDHDTQZTAWZDC-UHFFFAOYSA-N
MW118.22 g/mol
LogP1.39
Rot. Bonds2

About methylidene-methylsulfanyl-propan-2-ylazanium

methylidene-methylsulfanyl-propan-2-ylazanium (PubChem CID 123292505) has the molecular formula C5H12NS+ and a molecular weight of 118.22 g/mol. Its IUPAC name is methylidene-methylsulfanyl-propan-2-ylazanium.

Molecular Properties

Compound Namemethylidene-methylsulfanyl-propan-2-ylazanium
PubChem CID123292505
Molecular FormulaC5H12NS+
Molecular Weight118.22 g/mol
Exact Mass118.07
IUPAC Namemethylidene-methylsulfanyl-propan-2-ylazanium
SMILESC=[N+](SC)C(C)C
InChIInChI=1S/C5H12NS/c1-5(2)6(3)7-4/h5H,3H2,1-2,4H3/q+1
InChIKeyWBDHDTQZTAWZDC-UHFFFAOYSA-N
XLogP1.39
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.22
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylidene-methylsulfanyl-propan-2-ylazanium?
The IUPAC name of methylidene-methylsulfanyl-propan-2-ylazanium (CID 123292505) is methylidene-methylsulfanyl-propan-2-ylazanium.
What is the SMILES notation for methylidene-methylsulfanyl-propan-2-ylazanium?
The canonical SMILES for methylidene-methylsulfanyl-propan-2-ylazanium is C=[N+](SC)C(C)C.
What is the InChIKey of methylidene-methylsulfanyl-propan-2-ylazanium?
The InChIKey is WBDHDTQZTAWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NS/c1-5(2)6(3)7-4/h5H,3H2,1-2,4H3/q+1.
What are the key properties of methylidene-methylsulfanyl-propan-2-ylazanium?
methylidene-methylsulfanyl-propan-2-ylazanium has a molecular weight of 118.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-methylsulfanyl-propan-2-ylazanium is sourced from PubChem (CID 123292505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).