2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile

C10H15NS — CID 130494354

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile
SMILESCSC(C#N)C1CC2CCC1C2
InChIInChI=1S/C10H15NS/c1-12-10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3
InChIKeyMRAJVMJZXGXVEI-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.68
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile

2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile (PubChem CID 130494354) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile
PubChem CID130494354
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile
SMILESCSC(C#N)C1CC2CCC1C2
InChIInChI=1S/C10H15NS/c1-12-10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3
InChIKeyMRAJVMJZXGXVEI-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(Trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carbonitrile
CID 116627814
4,7-Methanobenzo[c]thiophenium, 5-cyanooctahydro-2-methyl-
CID 494121
4-Methyl-4-thioniatricyclo[5.2.1.02,6]decane-8-carbonitrile iodide
CID 24191891
(5-Cyano-2-bicyclo[2.2.1]heptanyl) thiocyanate
CID 137495432
2-(2-Bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
CID 83173273
(1S,2S,6S,7R,8S)-4-methyl-4-thioniatricyclo[5.2.1.02,6]decane-8-carbonitrile
CID 92253853
(1S,2R,6S,7R,8S)-4-methyl-4-thioniatricyclo[5.2.1.02,6]decane-8-carbonitrile
CID 92253854
2-(3-Ethylsulfanylpropyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 116107384
2-(2-Methylsulfanylethyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 116107385
2-(3-Methylsulfanylpropyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 116107386
2-(2-Ethylsulfanylethyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 116107387
2-(2-Bicyclo[2.2.1]heptanyl)-2-methylsulfonylacetonitrile
CID 130494353

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile (CID 130494354) is 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile is CSC(C#N)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile?
The InChIKey is MRAJVMJZXGXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-12-10(6-11)9-5-7-2-3-8(9)4-7/h7-10H,2-5H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile?
2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile has a molecular weight of 181.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-2-methylsulfanylacetonitrile is sourced from PubChem (CID 130494354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).