(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol

C23H38S2Sn — CID 144587958

IUPAC(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol
SMILESC=C(/C=C(\C)[Sn](C)(C)C)/C(=C(\C)S)c1ccc(CC(CC)CCCC)s1
InChIInChI=1S/C20H29S2.3CH3.Sn/c1-6-9-11-17(8-3)14-18-12-13-19(22-18)20(16(5)21)15(4)10-7-2;;;;/h10,12-13,17,21H,4,6,8-9,11,14H2,1-3,5H3;3*1H3;/b10-7?,20-16-;;;;
InChIKeyXEVGSIBPYLBJQF-AVPXGPEQSA-N
MW497.40 g/mol
LogP8.55
Rot. Bonds10

About (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol

(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol (PubChem CID 144587958) has the molecular formula C23H38S2Sn and a molecular weight of 497.40 g/mol. Its IUPAC name is (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol.

Molecular Properties

Compound Name(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol
PubChem CID144587958
Molecular FormulaC23H38S2Sn
Molecular Weight497.40 g/mol
Exact Mass498.14
IUPAC Name(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol
SMILESC=C(/C=C(\C)[Sn](C)(C)C)/C(=C(\C)S)c1ccc(CC(CC)CCCC)s1
InChIInChI=1S/C20H29S2.3CH3.Sn/c1-6-9-11-17(8-3)14-18-12-13-19(22-18)20(16(5)21)15(4)10-7-2;;;;/h10,12-13,17,21H,4,6,8-9,11,14H2,1-3,5H3;3*1H3;/b10-7?,20-16-;;;;
InChIKeyXEVGSIBPYLBJQF-AVPXGPEQSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
CID 157191931
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
CID 146288719
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
CID 166497999
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984
tributyl-[5-(2-butyloctyl)thiophen-2-yl]stannane
CID 140776373
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-4,8-dithiophen-2-yl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;[5-[2,6-bis[5-(2-ethylhexyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-trimethylstannane
CID 158527006
3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
CID 147418388

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol?
The IUPAC name of (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol (CID 144587958) is (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol.
What is the SMILES notation for (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol?
The canonical SMILES for (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol is C=C(/C=C(\C)[Sn](C)(C)C)/C(=C(\C)S)c1ccc(CC(CC)CCCC)s1.
What is the InChIKey of (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol?
The InChIKey is XEVGSIBPYLBJQF-AVPXGPEQSA-N. The full InChI is InChI=1S/C20H29S2.3CH3.Sn/c1-6-9-11-17(8-3)14-18-12-13-19(22-18)20(16(5)21)15(4)10-7-2;;;;/h10,12-13,17,21H,4,6,8-9,11,14H2,1-3,5H3;3*1H3;/b10-7?,20-16-;;;;.
What are the key properties of (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol?
(2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol has a molecular weight of 497.40 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-[5-(2-ethylhexyl)thiophen-2-yl]-4-methylidene-6-trimethylstannylhepta-2,5-diene-2-thiol is sourced from PubChem (CID 144587958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).