(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile

C9H13NOS — CID 59343845

IUPAC(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile
SMILESCC(=O)CC1CC/S(=C\C#N)C1
InChIInChI=1S/C9H13NOS/c1-8(11)6-9-2-4-12(7-9)5-3-10/h5,9H,2,4,6-7H2,1H3
InChIKeyPHLLWILJPBYEFW-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.58
Rot. Bonds2

About (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile

(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile (PubChem CID 59343845) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile
PubChem CID59343845
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile
SMILESCC(=O)CC1CC/S(=C\C#N)C1
InChIInChI=1S/C9H13NOS/c1-8(11)6-9-2-4-12(7-9)5-3-10/h5,9H,2,4,6-7H2,1H3
InChIKeyPHLLWILJPBYEFW-UHFFFAOYSA-N
XLogP1.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile (CID 59343845) is (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile is CC(=O)CC1CC/S(=C\C#N)C1.
What is the InChIKey of (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile?
The InChIKey is PHLLWILJPBYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-8(11)6-9-2-4-12(7-9)5-3-10/h5,9H,2,4,6-7H2,1H3.
What are the key properties of (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile?
(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile has a molecular weight of 183.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile is sourced from PubChem (CID 59343845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).