(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile

C11H14F10N2S2 — CID 164763656

IUPAC(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C(S(F)(F)(F)(F)F)S(F)(F)(F)(F)F)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C11H14F10N2S2/c1-8(10(7-22)9(2)23-5-3-4-6-23)11(24(12,13,14,15)16)25(17,18,19,20)21/h3-6H2,1-2H3/b10-9+
InChIKeyJWJXITSQVXMAFD-MDZDMXLPSA-N
MW428.36 g/mol
LogP7.71
Rot. Bonds4

About (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile

(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (PubChem CID 164763656) has the molecular formula C11H14F10N2S2 and a molecular weight of 428.36 g/mol. Its IUPAC name is (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
PubChem CID164763656
Molecular FormulaC11H14F10N2S2
Molecular Weight428.36 g/mol
Exact Mass428.04
IUPAC Name(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
SMILESCC(=C(S(F)(F)(F)(F)F)S(F)(F)(F)(F)F)/C(C#N)=C(\C)N1CCCC1
InChIInChI=1S/C11H14F10N2S2/c1-8(10(7-22)9(2)23-5-3-4-6-23)11(24(12,13,14,15)16)25(17,18,19,20)21/h3-6H2,1-2H3/b10-9+
InChIKeyJWJXITSQVXMAFD-MDZDMXLPSA-N
XLogP7.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 57.71
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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Related Compounds

(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
CID 154691814
(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763621
(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
CID 102054217
1-(3-methylbut-2-en-2-yl)pyrrolidine
CID 15569618
(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763630
(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
CID 164763675
N-methylpyrrolidine-1-carboximidoyl cyanide
CID 123728316
(E)-2-cyano-3-thiomorpholin-4-ylbut-2-enethioamide
CID 87798981
(Z)-2-cyano-3-(4-propan-2-ylpiperazin-1-yl)but-2-enethioamide
CID 86615190
(E)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide
CID 87799042
2-pyrrolidin-1-ylprop-2-enenitrile
CID 14592812
3-piperidin-1-ylbut-2-en-2-ylsilane
CID 173421657

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The IUPAC name of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile (CID 164763656) is (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The canonical SMILES for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is CC(=C(S(F)(F)(F)(F)F)S(F)(F)(F)(F)F)/C(C#N)=C(\C)N1CCCC1.
What is the InChIKey of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
The InChIKey is JWJXITSQVXMAFD-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H14F10N2S2/c1-8(10(7-22)9(2)23-5-3-4-6-23)11(24(12,13,14,15)16)25(17,18,19,20)21/h3-6H2,1-2H3/b10-9+.
What are the key properties of (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile?
(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile has a molecular weight of 428.36 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 164763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).