(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile

C26H27NOS2 — CID 11826201

IUPAC(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
SMILESCCO/C=C(\C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C
InChIInChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3/b19-18+
InChIKeyTXXGSWFODBDFDL-VHEBQXMUSA-N
MW433.64 g/mol
LogP7.97
Rot. Bonds7

About (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile

(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile (PubChem CID 11826201) has the molecular formula C26H27NOS2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
PubChem CID11826201
Molecular FormulaC26H27NOS2
Molecular Weight433.64 g/mol
Exact Mass433.15
IUPAC Name(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
SMILESCCO/C=C(\C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C
InChIInChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3/b19-18+
InChIKeyTXXGSWFODBDFDL-VHEBQXMUSA-N
XLogP7.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-6,6-dimethyl-4-phenylsulfanylhepta-2,4-dienenitrile
CID 10939342
(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
CID 10983264
(2Z,3Z,6E)-2-(2,2-dimethylpropylidene)-7-ethoxy-5-hydroxy-4,6-bis(phenylsulfanyl)hepta-3,6-dienenitrile
CID 11123247
2-[5-Tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile
CID 57360705

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The IUPAC name of (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile (CID 11826201) is (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile is CCO/C=C(\C#N)C1=C(Sc2ccccc2)CC(Sc2ccccc2)=C1C(C)(C)C.
What is the InChIKey of (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
The InChIKey is TXXGSWFODBDFDL-VHEBQXMUSA-N. The full InChI is InChI=1S/C26H27NOS2/c1-5-28-18-19(17-27)24-22(29-20-12-8-6-9-13-20)16-23(25(24)26(2,3)4)30-21-14-10-7-11-15-21/h6-15,18H,5,16H2,1-4H3/b19-18+.
What are the key properties of (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile?
(Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile has a molecular weight of 433.64 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-tert-butyl-2,4-bis(phenylsulfanyl)cyclopenta-1,4-dien-1-yl]-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 11826201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).