(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile

C10H11NO2S2 — CID 142061768

IUPAC(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile
SMILESCOc1ccc(CC/C(C#N)=C(\O)S)s1
InChIInChI=1S/C10H11NO2S2/c1-13-9-5-4-8(15-9)3-2-7(6-11)10(12)14/h4-5,12,14H,2-3H2,1H3/b10-7-
InChIKeyJYGMXENEEGXKOE-YFHOEESVSA-N
MW241.34 g/mol
LogP2.91
Rot. Bonds4

About (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile

(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile (PubChem CID 142061768) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile
PubChem CID142061768
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile
SMILESCOc1ccc(CC/C(C#N)=C(\O)S)s1
InChIInChI=1S/C10H11NO2S2/c1-13-9-5-4-8(15-9)3-2-7(6-11)10(12)14/h4-5,12,14H,2-3H2,1H3/b10-7-
InChIKeyJYGMXENEEGXKOE-YFHOEESVSA-N
XLogP2.91
TPSA53.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile?
The IUPAC name of (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile (CID 142061768) is (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile.
What is the SMILES notation for (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile?
The canonical SMILES for (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile is COc1ccc(CC/C(C#N)=C(\O)S)s1.
What is the InChIKey of (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile?
The InChIKey is JYGMXENEEGXKOE-YFHOEESVSA-N. The full InChI is InChI=1S/C10H11NO2S2/c1-13-9-5-4-8(15-9)3-2-7(6-11)10(12)14/h4-5,12,14H,2-3H2,1H3/b10-7-.
What are the key properties of (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile?
(2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile has a molecular weight of 241.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy(sulfanyl)methylidene]-4-(5-methoxythiophen-2-yl)butanenitrile is sourced from PubChem (CID 142061768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).