2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile

C20H34N2S2 — CID 123201122

IUPAC2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
SMILESCCCCC(CC)CSC(C#N)=C(C#N)SCC(CC)CCCC
InChIInChI=1S/C20H34N2S2/c1-5-9-11-17(7-3)15-23-19(13-21)20(14-22)24-16-18(8-4)12-10-6-2/h17-18H,5-12,15-16H2,1-4H3
InChIKeyVPHDVHOVWXTJDG-UHFFFAOYSA-N
MW366.64 g/mol
LogP7.14
Rot. Bonds14

About 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile

2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile (PubChem CID 123201122) has the molecular formula C20H34N2S2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile.

Molecular Properties

Compound Name2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
PubChem CID123201122
Molecular FormulaC20H34N2S2
Molecular Weight366.64 g/mol
Exact Mass366.22
IUPAC Name2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
SMILESCCCCC(CC)CSC(C#N)=C(C#N)SCC(CC)CCCC
InChIInChI=1S/C20H34N2S2/c1-5-9-11-17(7-3)15-23-19(13-21)20(14-22)24-16-18(8-4)12-10-6-2/h17-18H,5-12,15-16H2,1-4H3
InChIKeyVPHDVHOVWXTJDG-UHFFFAOYSA-N
XLogP7.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 57.14
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

S-(2-ethylhexyl) 2-hydroxyethanethioate
CID 57180987
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexyl N-methylethanimidothioate
CID 155392215
2-ethylhexyl carbamodithioate;iron
CID 161170944
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
3-(butylsulfanylmethyl)heptane
CID 54216540
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
tributyl(2-ethylhexyl)phosphanium
CID 20519085
2-ethylhexan-1-amine;hydrate
CID 173045208
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288
2-ethylhexan-1-ol;iron
CID 22477032

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile?
The IUPAC name of 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile (CID 123201122) is 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile.
What is the SMILES notation for 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile?
The canonical SMILES for 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile is CCCCC(CC)CSC(C#N)=C(C#N)SCC(CC)CCCC.
What is the InChIKey of 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile?
The InChIKey is VPHDVHOVWXTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2S2/c1-5-9-11-17(7-3)15-23-19(13-21)20(14-22)24-16-18(8-4)12-10-6-2/h17-18H,5-12,15-16H2,1-4H3.
What are the key properties of 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile?
2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile has a molecular weight of 366.64 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile is sourced from PubChem (CID 123201122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).