2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile

C7H8ClNS — CID 123431574

IUPAC2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)=C(Cl)SC
InChIInChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3
InChIKeyCUYPGNQITGCDRE-UHFFFAOYSA-N
MW173.67 g/mol
LogP2.90
Rot. Bonds2

About 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile

2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile (PubChem CID 123431574) has the molecular formula C7H8ClNS and a molecular weight of 173.67 g/mol. Its IUPAC name is 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile.

Molecular Properties

Compound Name2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
PubChem CID123431574
Molecular FormulaC7H8ClNS
Molecular Weight173.67 g/mol
Exact Mass173.01
IUPAC Name2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
SMILESC=C(C)C(C#N)=C(Cl)SC
InChIInChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3
InChIKeyCUYPGNQITGCDRE-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The IUPAC name of 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile (CID 123431574) is 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile.
What is the SMILES notation for 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The canonical SMILES for 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile is C=C(C)C(C#N)=C(Cl)SC.
What is the InChIKey of 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The InChIKey is CUYPGNQITGCDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3.
What are the key properties of 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile has a molecular weight of 173.67 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile is sourced from PubChem (CID 123431574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).