2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile

C11H9Cl2NOS2 — CID 71348334

IUPAC2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NOS2/c1-16-11(17-2)10(6-14)15-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3
InChIKeyZLYIGBCAAIOBGD-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.79
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile

2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile (PubChem CID 71348334) has the molecular formula C11H9Cl2NOS2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
PubChem CID71348334
Molecular FormulaC11H9Cl2NOS2
Molecular Weight306.24 g/mol
Exact Mass304.95
IUPAC Name2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
SMILESCSC(SC)=C(C#N)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NOS2/c1-16-11(17-2)10(6-14)15-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3
InChIKeyZLYIGBCAAIOBGD-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 22365127
2,4-dichloro-1-(trideuteriomethoxy)benzene
CID 141358841
1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
CID 13326121
2,4-dichloro-1-(1-chloro-3-methylbut-1-en-2-yl)oxybenzene
CID 54454428
3-(2,4-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510174
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
CID 139622058
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 82116819

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The IUPAC name of 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile (CID 71348334) is 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile is CSC(SC)=C(C#N)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
The InChIKey is ZLYIGBCAAIOBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NOS2/c1-16-11(17-2)10(6-14)15-9-4-3-7(12)5-8(9)13/h3-5H,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile?
2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile has a molecular weight of 306.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 71348334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).