3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile

C8H13NS — CID 126634203

IUPAC3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
SMILESCSC(C)(C#N)CC1CC1
InChIInChI=1S/C8H13NS/c1-8(6-9,10-2)5-7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBTPZAEXBSUVWQQ-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.43
Rot. Bonds3

About 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile

3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile (PubChem CID 126634203) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
PubChem CID126634203
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
SMILESCSC(C)(C#N)CC1CC1
InChIInChI=1S/C8H13NS/c1-8(6-9,10-2)5-7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBTPZAEXBSUVWQQ-UHFFFAOYSA-N
XLogP2.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile?
The IUPAC name of 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile (CID 126634203) is 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile.
What is the SMILES notation for 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile?
The canonical SMILES for 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile is CSC(C)(C#N)CC1CC1.
What is the InChIKey of 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile?
The InChIKey is BTPZAEXBSUVWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(6-9,10-2)5-7-3-4-7/h7H,3-5H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile?
3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile has a molecular weight of 155.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile is sourced from PubChem (CID 126634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).