2-methylthiolane-2-carbonitrile

C6H9NS — CID 58894061

IUPAC2-methylthiolane-2-carbonitrile
SMILESCC1(C#N)CCCS1
InChIInChI=1S/C6H9NS/c1-6(5-7)3-2-4-8-6/h2-4H2,1H3
InChIKeyLELSDQAZXARHFP-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.80
Rot. Bonds

About 2-methylthiolane-2-carbonitrile

2-methylthiolane-2-carbonitrile (PubChem CID 58894061) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-methylthiolane-2-carbonitrile.

Molecular Properties

Compound Name2-methylthiolane-2-carbonitrile
PubChem CID58894061
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-methylthiolane-2-carbonitrile
SMILESCC1(C#N)CCCS1
InChIInChI=1S/C6H9NS/c1-6(5-7)3-2-4-8-6/h2-4H2,1H3
InChIKeyLELSDQAZXARHFP-UHFFFAOYSA-N
XLogP1.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylthiolane-2-carbonitrile?
The IUPAC name of 2-methylthiolane-2-carbonitrile (CID 58894061) is 2-methylthiolane-2-carbonitrile.
What is the SMILES notation for 2-methylthiolane-2-carbonitrile?
The canonical SMILES for 2-methylthiolane-2-carbonitrile is CC1(C#N)CCCS1.
What is the InChIKey of 2-methylthiolane-2-carbonitrile?
The InChIKey is LELSDQAZXARHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-6(5-7)3-2-4-8-6/h2-4H2,1H3.
What are the key properties of 2-methylthiolane-2-carbonitrile?
2-methylthiolane-2-carbonitrile has a molecular weight of 127.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiolane-2-carbonitrile is sourced from PubChem (CID 58894061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).