2-but-3-ynylthiolane-2-carbonitrile

C9H11NS — CID 130514411

IUPAC2-but-3-ynylthiolane-2-carbonitrile
SMILESC#CCCC1(C#N)CCCS1
InChIInChI=1S/C9H11NS/c1-2-3-5-9(8-10)6-4-7-11-9/h1H,3-7H2
InChIKeyOHKKTDLMVCEJEQ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.19
Rot. Bonds2

About 2-but-3-ynylthiolane-2-carbonitrile

2-but-3-ynylthiolane-2-carbonitrile (PubChem CID 130514411) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-but-3-ynylthiolane-2-carbonitrile.

Molecular Properties

Compound Name2-but-3-ynylthiolane-2-carbonitrile
PubChem CID130514411
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-but-3-ynylthiolane-2-carbonitrile
SMILESC#CCCC1(C#N)CCCS1
InChIInChI=1S/C9H11NS/c1-2-3-5-9(8-10)6-4-7-11-9/h1H,3-7H2
InChIKeyOHKKTDLMVCEJEQ-UHFFFAOYSA-N
XLogP2.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-3-ynylthiolane-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chloropropyl)thiolane-2-carbonitrile
CID 83261504
2-(2-methylsulfonylethyl)thiolane-2-carbonitrile
CID 83173275
2-(2-ethylsulfonylethyl)thiolane-2-carbonitrile
CID 83174375
2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile
CID 83174283
2-(2-methylprop-2-enyl)thiolane-2-carbonitrile
CID 130514399
2-[(2-chlorophenyl)methyl]thiolane-2-carbonitrile
CID 83173466
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
CID 83173743
2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
CID 83174463
2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
CID 112645135
N-methyl-1-(2-methylthiolan-2-yl)but-3-yn-1-amine
CID 105077554
2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
CID 83173273
1-(2-methylthiolan-2-yl)pent-4-yn-1-one
CID 105100708

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylthiolane-2-carbonitrile?
The IUPAC name of 2-but-3-ynylthiolane-2-carbonitrile (CID 130514411) is 2-but-3-ynylthiolane-2-carbonitrile.
What is the SMILES notation for 2-but-3-ynylthiolane-2-carbonitrile?
The canonical SMILES for 2-but-3-ynylthiolane-2-carbonitrile is C#CCCC1(C#N)CCCS1.
What is the InChIKey of 2-but-3-ynylthiolane-2-carbonitrile?
The InChIKey is OHKKTDLMVCEJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-3-5-9(8-10)6-4-7-11-9/h1H,3-7H2.
What are the key properties of 2-but-3-ynylthiolane-2-carbonitrile?
2-but-3-ynylthiolane-2-carbonitrile has a molecular weight of 165.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylthiolane-2-carbonitrile is sourced from PubChem (CID 130514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).