(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile

C12H17NS — CID 23254361

IUPAC(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILESCCSC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C12H17NS/c1-4-14-11-7-10(5-6-13)8-12(2,3)9-11/h5,7H,4,8-9H2,1-3H3/b10-5-
InChIKeyKINXIKHPASJZMW-YHYXMXQVSA-N
MW207.34 g/mol
LogP3.89
Rot. Bonds2

About (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile

(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 23254361) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile
PubChem CID23254361
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILESCCSC1=C/C(=C/C#N)CC(C)(C)C1
InChIInChI=1S/C12H17NS/c1-4-14-11-7-10(5-6-13)8-12(2,3)9-11/h5,7H,4,8-9H2,1-3H3/b10-5-
InChIKeyKINXIKHPASJZMW-YHYXMXQVSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.89
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 (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile (CID 23254361) is (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile is CCSC1=C/C(=C/C#N)CC(C)(C)C1.
What is the InChIKey of (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is KINXIKHPASJZMW-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-14-11-7-10(5-6-13)8-12(2,3)9-11/h5,7H,4,8-9H2,1-3H3/b10-5-.
What are the key properties of (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile?
(2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile has a molecular weight of 207.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 23254361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).