(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile

C10H13NOS — CID 118910776

IUPAC(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
SMILESC=C(C)/C=C\C(C#N)=C/CS(C)=O
InChIInChI=1S/C10H13NOS/c1-9(2)4-5-10(8-11)6-7-13(3)12/h4-6H,1,7H2,2-3H3/b5-4-,10-6+
InChIKeyDPKINVLSCNVCMC-VWJYOPCBSA-N
MW195.29 g/mol
LogP1.95
Rot. Bonds4

About (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile

(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile (PubChem CID 118910776) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
PubChem CID118910776
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile
SMILESC=C(C)/C=C\C(C#N)=C/CS(C)=O
InChIInChI=1S/C10H13NOS/c1-9(2)4-5-10(8-11)6-7-13(3)12/h4-6H,1,7H2,2-3H3/b5-4-,10-6+
InChIKeyDPKINVLSCNVCMC-VWJYOPCBSA-N
XLogP1.95
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.95
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 (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile (CID 118910776) is (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile is C=C(C)/C=C\C(C#N)=C/CS(C)=O.
What is the InChIKey of (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile?
The InChIKey is DPKINVLSCNVCMC-VWJYOPCBSA-N. The full InChI is InChI=1S/C10H13NOS/c1-9(2)4-5-10(8-11)6-7-13(3)12/h4-6H,1,7H2,2-3H3/b5-4-,10-6+.
What are the key properties of (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile?
(2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile has a molecular weight of 195.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-5-methyl-2-(2-methylsulfinylethylidene)hexa-3,5-dienenitrile is sourced from PubChem (CID 118910776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).