(2E)-2-(1-oxothian-2-ylidene)acetonitrile

C7H9NOS — CID 101271746

IUPAC(2E)-2-(1-oxothian-2-ylidene)acetonitrile
SMILESN#C/C=C1\CCCCS1=O
InChIInChI=1S/C7H9NOS/c8-5-4-7-3-1-2-6-10(7)9/h4H,1-3,6H2/b7-4+
InChIKeyNYKRVYKXFHCXNC-QPJJXVBHSA-N
MW155.22 g/mol
LogP1.33
Rot. Bonds

About (2E)-2-(1-oxothian-2-ylidene)acetonitrile

(2E)-2-(1-oxothian-2-ylidene)acetonitrile (PubChem CID 101271746) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is (2E)-2-(1-oxothian-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1-oxothian-2-ylidene)acetonitrile
PubChem CID101271746
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name(2E)-2-(1-oxothian-2-ylidene)acetonitrile
SMILESN#C/C=C1\CCCCS1=O
InChIInChI=1S/C7H9NOS/c8-5-4-7-3-1-2-6-10(7)9/h4H,1-3,6H2/b7-4+
InChIKeyNYKRVYKXFHCXNC-QPJJXVBHSA-N
XLogP1.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxidodihydro-2H-thiopyran-4(3H)-ylidene)acetonitrile
CID 61701161
(2Z)-2-(thian-3-ylidene)acetonitrile
CID 62873330
2-(Thian-3-ylidene)acetonitrile
CID 76951073
2-(1,1-Dioxothian-3-ylidene)acetonitrile
CID 77013068

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-oxothian-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(1-oxothian-2-ylidene)acetonitrile (CID 101271746) is (2E)-2-(1-oxothian-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(1-oxothian-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(1-oxothian-2-ylidene)acetonitrile is N#C/C=C1\CCCCS1=O.
What is the InChIKey of (2E)-2-(1-oxothian-2-ylidene)acetonitrile?
The InChIKey is NYKRVYKXFHCXNC-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H9NOS/c8-5-4-7-3-1-2-6-10(7)9/h4H,1-3,6H2/b7-4+.
What are the key properties of (2E)-2-(1-oxothian-2-ylidene)acetonitrile?
(2E)-2-(1-oxothian-2-ylidene)acetonitrile has a molecular weight of 155.22 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-oxothian-2-ylidene)acetonitrile is sourced from PubChem (CID 101271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).