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

C7H11NO2S — CID 155700343

IUPAC(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
SMILESC/C(=C/C#N)CCS(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-7(3-5-8)4-6-11(2,9)10/h3H,4,6H2,1-2H3/b7-3-
InChIKeyWKBMZVJLEHPNDX-CLTKARDFSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds3

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

(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile (PubChem CID 155700343) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
PubChem CID155700343
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
SMILESC/C(=C/C#N)CCS(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-7(3-5-8)4-6-11(2,9)10/h3H,4,6H2,1-2H3/b7-3-
InChIKeyWKBMZVJLEHPNDX-CLTKARDFSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-3,6-dihydro-2H-1lambda6-thiopyran-4-carbonitrile
CID 167721352
2-(1,1-dioxidodihydro-2H-thiopyran-4(3H)-ylidene)acetonitrile
CID 61701161
(E)-5-methylsulfonylpent-2-enenitrile
CID 90046782
(Z)-2-methylsulfonylhex-2-enenitrile
CID 90046811
6-Methylsulfonylhex-2-enenitrile
CID 90046812
(E)-7-methylsulfonylhept-2-enenitrile
CID 90047007
5-Methylsulfonylpent-2-enenitrile
CID 123383624
7-Methylsulfonylhept-2-enenitrile
CID 123809446
2-(1,1-Dioxo-2,3-dihydrothiopyran-4-ylidene)acetonitrile
CID 140261946
(E)-6-methylsulfonylhex-2-enenitrile
CID 140679069
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
2-Methylsulfonylhex-2-enenitrile
CID 144589563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile?
The IUPAC name of (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile (CID 155700343) is (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile.
What is the SMILES notation for (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile?
The canonical SMILES for (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile is C/C(=C/C#N)CCS(C)(=O)=O.
What is the InChIKey of (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile?
The InChIKey is WKBMZVJLEHPNDX-CLTKARDFSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-7(3-5-8)4-6-11(2,9)10/h3H,4,6H2,1-2H3/b7-3-.
What are the key properties of (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile?
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-5-methylsulfonylpent-2-enenitrile is sourced from PubChem (CID 155700343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).