(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile

C17H23NS2Sn2 — CID 142736963

IUPAC(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
SMILESC[Sn](C)(C)c1ccc(/C=C(\C#N)c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C11H5NS2.6CH3.2Sn/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10;;;;;;;;/h1-4,7H;6*1H3;;/b9-7+;;;;;;;;
InChIKeyHRRPEYUTGFHQFE-WJKUMTAUSA-N
MW542.93 g/mol
LogP4.96
Rot. Bonds4

About (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile

(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile (PubChem CID 142736963) has the molecular formula C17H23NS2Sn2 and a molecular weight of 542.93 g/mol. Its IUPAC name is (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
PubChem CID142736963
Molecular FormulaC17H23NS2Sn2
Molecular Weight542.93 g/mol
Exact Mass544.93
IUPAC Name(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
SMILESC[Sn](C)(C)c1ccc(/C=C(\C#N)c2ccc([Sn](C)(C)C)s2)s1
InChIInChI=1S/C11H5NS2.6CH3.2Sn/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10;;;;;;;;/h1-4,7H;6*1H3;;/b9-7+;;;;;;;;
InChIKeyHRRPEYUTGFHQFE-WJKUMTAUSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 139035212
[5-[(3E)-3,4-dithiophen-2-yl-1-(5-trimethylstannylthiophen-2-yl)buta-1,3-dien-2-yl]thiophen-2-yl]-trimethylstannane
CID 87396530
2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 3833852
3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793
2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile
CID 175390838
(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 9365952
(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
CID 144792491
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6249042
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
CID 122502641
5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile
CID 123942851
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile (CID 142736963) is (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile is C[Sn](C)(C)c1ccc(/C=C(\C#N)c2ccc([Sn](C)(C)C)s2)s1.
What is the InChIKey of (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is HRRPEYUTGFHQFE-WJKUMTAUSA-N. The full InChI is InChI=1S/C11H5NS2.6CH3.2Sn/c12-8-9(11-4-2-6-14-11)7-10-3-1-5-13-10;;;;;;;;/h1-4,7H;6*1H3;;/b9-7+;;;;;;;;.
What are the key properties of (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile?
(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 542.93 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 142736963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).