(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride

C5H12ClNS — CID 135392089

IUPAC(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride
SMILESCC(=[NH2+])C(C)(C)S.[Cl-]
InChIInChI=1S/C5H11NS.ClH/c1-4(6)5(2,3)7;/h6-7H,1-3H3;1H
InChIKeyWFIMKCMYBCZBSP-UHFFFAOYSA-N
MW153.68 g/mol
LogP-3.08
Rot. Bonds1

About (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride

(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride (PubChem CID 135392089) has the molecular formula C5H12ClNS and a molecular weight of 153.68 g/mol. Its IUPAC name is (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride.

Molecular Properties

Compound Name(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride
PubChem CID135392089
Molecular FormulaC5H12ClNS
Molecular Weight153.68 g/mol
Exact Mass153.04
IUPAC Name(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride
SMILESCC(=[NH2+])C(C)(C)S.[Cl-]
InChIInChI=1S/C5H11NS.ClH/c1-4(6)5(2,3)7;/h6-7H,1-3H3;1H
InChIKeyWFIMKCMYBCZBSP-UHFFFAOYSA-N
XLogP-3.08
TPSA25.59 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.68
LogP ≤ 5-3.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride?
The IUPAC name of (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride (CID 135392089) is (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride.
What is the SMILES notation for (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride?
The canonical SMILES for (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride is CC(=[NH2+])C(C)(C)S.[Cl-].
What is the InChIKey of (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride?
The InChIKey is WFIMKCMYBCZBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS.ClH/c1-4(6)5(2,3)7;/h6-7H,1-3H3;1H.
What are the key properties of (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride?
(3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride has a molecular weight of 153.68 g/mol, XLogP of -3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-sulfanylbutan-2-ylidene)azanium chloride is sourced from PubChem (CID 135392089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).