(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile

C7H11NS — CID 155700346

IUPAC(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile
SMILESCSCC/C(C)=C\C#N
InChIInChI=1S/C7H11NS/c1-7(3-5-8)4-6-9-2/h3H,4,6H2,1-2H3/b7-3-
InChIKeyKQTFYQHLTDDTOP-CLTKARDFSA-N
MW141.24 g/mol
LogP2.21
Rot. Bonds3

About (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile

(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile (PubChem CID 155700346) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile
PubChem CID155700346
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile
SMILESCSCC/C(C)=C\C#N
InChIInChI=1S/C7H11NS/c1-7(3-5-8)4-6-9-2/h3H,4,6H2,1-2H3/b7-3-
InChIKeyKQTFYQHLTDDTOP-CLTKARDFSA-N
XLogP2.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile?
The IUPAC name of (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile (CID 155700346) is (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile.
What is the SMILES notation for (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile?
The canonical SMILES for (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile is CSCC/C(C)=C\C#N.
What is the InChIKey of (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile?
The InChIKey is KQTFYQHLTDDTOP-CLTKARDFSA-N. The full InChI is InChI=1S/C7H11NS/c1-7(3-5-8)4-6-9-2/h3H,4,6H2,1-2H3/b7-3-.
What are the key properties of (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile?
(Z)-3-methyl-5-methylsulfanylpent-2-enenitrile has a molecular weight of 141.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-5-methylsulfanylpent-2-enenitrile is sourced from PubChem (CID 155700346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).