2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile

C13H13NOS2 — CID 132561882

IUPAC2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)=C2SCCCS2)cc1
InChIInChI=1S/C13H13NOS2/c1-15-11-5-3-10(4-6-11)12(9-14)13-16-7-2-8-17-13/h3-6H,2,7-8H2,1H3
InChIKeyMTGPABUCPSVHBZ-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.76
Rot. Bonds2

About 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile

2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile (PubChem CID 132561882) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
PubChem CID132561882
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)=C2SCCCS2)cc1
InChIInChI=1S/C13H13NOS2/c1-15-11-5-3-10(4-6-11)12(9-14)13-16-7-2-8-17-13/h3-6H,2,7-8H2,1H3
InChIKeyMTGPABUCPSVHBZ-UHFFFAOYSA-N
XLogP3.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dithiolan-2-ylidene)-1-(4-methoxyphenyl)propan-2-ol
CID 53260357
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
2-[1-[4-(3,4-dimethoxyphenoxy)phenyl]ethylidene]-1,3-dithiane
CID 14674057
cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile
CID 160949660
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile (CID 132561882) is 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)=C2SCCCS2)cc1.
What is the InChIKey of 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is MTGPABUCPSVHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-15-11-5-3-10(4-6-11)12(9-14)13-16-7-2-8-17-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile?
2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 132561882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).