acetonitrile;2-methyl-5-propan-2-ylthiolane

C10H19NS — CID 19839133

IUPACacetonitrile;2-methyl-5-propan-2-ylthiolane
SMILESCC#N.CC1CCC(C(C)C)S1
InChIInChI=1S/C8H16S.C2H3N/c1-6(2)8-5-4-7(3)9-8;1-2-3/h6-8H,4-5H2,1-3H3;1H3
InChIKeyFLPPWYYERSMLNU-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.46
Rot. Bonds1

About acetonitrile;2-methyl-5-propan-2-ylthiolane

acetonitrile;2-methyl-5-propan-2-ylthiolane (PubChem CID 19839133) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is acetonitrile;2-methyl-5-propan-2-ylthiolane.

Molecular Properties

Compound Nameacetonitrile;2-methyl-5-propan-2-ylthiolane
PubChem CID19839133
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Nameacetonitrile;2-methyl-5-propan-2-ylthiolane
SMILESCC#N.CC1CCC(C(C)C)S1
InChIInChI=1S/C8H16S.C2H3N/c1-6(2)8-5-4-7(3)9-8;1-2-3/h6-8H,4-5H2,1-3H3;1H3
InChIKeyFLPPWYYERSMLNU-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methyl-5-propan-2-ylthiolane?
The IUPAC name of acetonitrile;2-methyl-5-propan-2-ylthiolane (CID 19839133) is acetonitrile;2-methyl-5-propan-2-ylthiolane.
What is the SMILES notation for acetonitrile;2-methyl-5-propan-2-ylthiolane?
The canonical SMILES for acetonitrile;2-methyl-5-propan-2-ylthiolane is CC#N.CC1CCC(C(C)C)S1.
What is the InChIKey of acetonitrile;2-methyl-5-propan-2-ylthiolane?
The InChIKey is FLPPWYYERSMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S.C2H3N/c1-6(2)8-5-4-7(3)9-8;1-2-3/h6-8H,4-5H2,1-3H3;1H3.
What are the key properties of acetonitrile;2-methyl-5-propan-2-ylthiolane?
acetonitrile;2-methyl-5-propan-2-ylthiolane has a molecular weight of 185.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methyl-5-propan-2-ylthiolane is sourced from PubChem (CID 19839133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).