3-hexyl-4-oxothiolane-3-carbonitrile

C11H17NOS — CID 131843432

IUPAC3-hexyl-4-oxothiolane-3-carbonitrile
SMILESCCCCCCC1(C#N)CSCC1=O
InChIInChI=1S/C11H17NOS/c1-2-3-4-5-6-11(8-12)9-14-7-10(11)13/h2-7,9H2,1H3
InChIKeyGRGIACSFRBMXGW-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.78
Rot. Bonds5

About 3-hexyl-4-oxothiolane-3-carbonitrile

3-hexyl-4-oxothiolane-3-carbonitrile (PubChem CID 131843432) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-hexyl-4-oxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-hexyl-4-oxothiolane-3-carbonitrile
PubChem CID131843432
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-hexyl-4-oxothiolane-3-carbonitrile
SMILESCCCCCCC1(C#N)CSCC1=O
InChIInChI=1S/C11H17NOS/c1-2-3-4-5-6-11(8-12)9-14-7-10(11)13/h2-7,9H2,1H3
InChIKeyGRGIACSFRBMXGW-UHFFFAOYSA-N
XLogP2.78
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-oxothiolane-3-carbonitrile?
The IUPAC name of 3-hexyl-4-oxothiolane-3-carbonitrile (CID 131843432) is 3-hexyl-4-oxothiolane-3-carbonitrile.
What is the SMILES notation for 3-hexyl-4-oxothiolane-3-carbonitrile?
The canonical SMILES for 3-hexyl-4-oxothiolane-3-carbonitrile is CCCCCCC1(C#N)CSCC1=O.
What is the InChIKey of 3-hexyl-4-oxothiolane-3-carbonitrile?
The InChIKey is GRGIACSFRBMXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-2-3-4-5-6-11(8-12)9-14-7-10(11)13/h2-7,9H2,1H3.
What are the key properties of 3-hexyl-4-oxothiolane-3-carbonitrile?
3-hexyl-4-oxothiolane-3-carbonitrile has a molecular weight of 211.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-oxothiolane-3-carbonitrile is sourced from PubChem (CID 131843432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).