methyl 3-amino-2-methylpropanedithioate

C5H11NS2 — CID 87802389

IUPACmethyl 3-amino-2-methylpropanedithioate
SMILESCSC(=S)C(C)CN
InChIInChI=1S/C5H11NS2/c1-4(3-6)5(7)8-2/h4H,3,6H2,1-2H3
InChIKeyCBBCQFXTIHLOOH-UHFFFAOYSA-N
MW149.28 g/mol
LogP1.27
Rot. Bonds2

About methyl 3-amino-2-methylpropanedithioate

methyl 3-amino-2-methylpropanedithioate (PubChem CID 87802389) has the molecular formula C5H11NS2 and a molecular weight of 149.28 g/mol. Its IUPAC name is methyl 3-amino-2-methylpropanedithioate.

Molecular Properties

Compound Namemethyl 3-amino-2-methylpropanedithioate
PubChem CID87802389
Molecular FormulaC5H11NS2
Molecular Weight149.28 g/mol
Exact Mass149.03
IUPAC Namemethyl 3-amino-2-methylpropanedithioate
SMILESCSC(=S)C(C)CN
InChIInChI=1S/C5H11NS2/c1-4(3-6)5(7)8-2/h4H,3,6H2,1-2H3
InChIKeyCBBCQFXTIHLOOH-UHFFFAOYSA-N
XLogP1.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-methylpropanedithioate?
The IUPAC name of methyl 3-amino-2-methylpropanedithioate (CID 87802389) is methyl 3-amino-2-methylpropanedithioate.
What is the SMILES notation for methyl 3-amino-2-methylpropanedithioate?
The canonical SMILES for methyl 3-amino-2-methylpropanedithioate is CSC(=S)C(C)CN.
What is the InChIKey of methyl 3-amino-2-methylpropanedithioate?
The InChIKey is CBBCQFXTIHLOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-4(3-6)5(7)8-2/h4H,3,6H2,1-2H3.
What are the key properties of methyl 3-amino-2-methylpropanedithioate?
methyl 3-amino-2-methylpropanedithioate has a molecular weight of 149.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-methylpropanedithioate is sourced from PubChem (CID 87802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).