CID 129152422

C11H22NS- — CID 129152422

IUPAC—
SMILESC#[S-](CNCC(C)C)C(=C)C(C)C
InChIInChI=1S/C11H22NS/c1-9(2)7-12-8-13(6)11(5)10(3)4/h6,9-10,12H,5,7-8H2,1-4H3/q-1
InChIKeyQTKARGVMVNZJJJ-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.57
Rot. Bonds4

About CID 129152422

CID 129152422 (PubChem CID 129152422) has the molecular formula C11H22NS- and a molecular weight of 200.37 g/mol.

Molecular Properties

Compound NameCID 129152422
PubChem CID129152422
Molecular FormulaC11H22NS-
Molecular Weight200.37 g/mol
Exact Mass200.15
IUPAC Name—
SMILESC#[S-](CNCC(C)C)C(=C)C(C)C
InChIInChI=1S/C11H22NS/c1-9(2)7-12-8-13(6)11(5)10(3)4/h6,9-10,12H,5,7-8H2,1-4H3/q-1
InChIKeyQTKARGVMVNZJJJ-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 129152422 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 129152422?
The IUPAC name of CID 129152422 (CID 129152422) is not available.
What is the SMILES notation for CID 129152422?
The canonical SMILES for CID 129152422 is C#[S-](CNCC(C)C)C(=C)C(C)C.
What is the InChIKey of CID 129152422?
The InChIKey is QTKARGVMVNZJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NS/c1-9(2)7-12-8-13(6)11(5)10(3)4/h6,9-10,12H,5,7-8H2,1-4H3/q-1.
What are the key properties of CID 129152422?
CID 129152422 has a molecular weight of 200.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129152422 is sourced from PubChem (CID 129152422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).