3-methyl-4-oxothiolane-3-carbonitrile

C6H7NOS — CID 86730302

IUPAC3-methyl-4-oxothiolane-3-carbonitrile
SMILESCC1(C#N)CSCC1=O
InChIInChI=1S/C6H7NOS/c1-6(3-7)4-9-2-5(6)8/h2,4H2,1H3
InChIKeyWTVHIBMHSMFEPV-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.83
Rot. Bonds

About 3-methyl-4-oxothiolane-3-carbonitrile

3-methyl-4-oxothiolane-3-carbonitrile (PubChem CID 86730302) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-methyl-4-oxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-oxothiolane-3-carbonitrile
PubChem CID86730302
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name3-methyl-4-oxothiolane-3-carbonitrile
SMILESCC1(C#N)CSCC1=O
InChIInChI=1S/C6H7NOS/c1-6(3-7)4-9-2-5(6)8/h2,4H2,1H3
InChIKeyWTVHIBMHSMFEPV-UHFFFAOYSA-N
XLogP0.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxothiolane-3-carbonitrile?
The IUPAC name of 3-methyl-4-oxothiolane-3-carbonitrile (CID 86730302) is 3-methyl-4-oxothiolane-3-carbonitrile.
What is the SMILES notation for 3-methyl-4-oxothiolane-3-carbonitrile?
The canonical SMILES for 3-methyl-4-oxothiolane-3-carbonitrile is CC1(C#N)CSCC1=O.
What is the InChIKey of 3-methyl-4-oxothiolane-3-carbonitrile?
The InChIKey is WTVHIBMHSMFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c1-6(3-7)4-9-2-5(6)8/h2,4H2,1H3.
What are the key properties of 3-methyl-4-oxothiolane-3-carbonitrile?
3-methyl-4-oxothiolane-3-carbonitrile has a molecular weight of 141.19 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxothiolane-3-carbonitrile is sourced from PubChem (CID 86730302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).