2-(2-methylprop-2-enyl)thiolane-2-carbonitrile

C9H13NS — CID 130514399

IUPAC2-(2-methylprop-2-enyl)thiolane-2-carbonitrile
SMILESC=C(C)CC1(C#N)CCCS1
InChIInChI=1S/C9H13NS/c1-8(2)6-9(7-10)4-3-5-11-9/h1,3-6H2,2H3
InChIKeySYUWDHPAFHRIMI-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.74
Rot. Bonds2

About 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile

2-(2-methylprop-2-enyl)thiolane-2-carbonitrile (PubChem CID 130514399) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)thiolane-2-carbonitrile
PubChem CID130514399
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-(2-methylprop-2-enyl)thiolane-2-carbonitrile
SMILESC=C(C)CC1(C#N)CCCS1
InChIInChI=1S/C9H13NS/c1-8(2)6-9(7-10)4-3-5-11-9/h1,3-6H2,2H3
InChIKeySYUWDHPAFHRIMI-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonylethyl)thiolane-2-carbonitrile
CID 83173275
2-(2-ethylsulfonylethyl)thiolane-2-carbonitrile
CID 83174375
2-(3-chloropropyl)thiolane-2-carbonitrile
CID 83261504
2-but-3-ynylthiolane-2-carbonitrile
CID 130514411
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
CID 83173743
(2R)-2-methylthiolane-2-carbonitrile
CID 97036581
2-methylthiolane-2-carbonitrile
CID 58894061
2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
CID 83174463
2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
CID 112645135
4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane
CID 130135798
1-(2-methylprop-2-enyl)cyclobutane-1-carbaldehyde
CID 131051528
2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
CID 83173273

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile (CID 130514399) is 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile is C=C(C)CC1(C#N)CCCS1.
What is the InChIKey of 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile?
The InChIKey is SYUWDHPAFHRIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-8(2)6-9(7-10)4-3-5-11-9/h1,3-6H2,2H3.
What are the key properties of 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile?
2-(2-methylprop-2-enyl)thiolane-2-carbonitrile has a molecular weight of 167.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)thiolane-2-carbonitrile is sourced from PubChem (CID 130514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).