(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane

C26H39IS2Sn2 — CID 163705261

IUPAC(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane
SMILESC=CC(CCCCCCC)c1c(I)c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc12
InChIInChI=1S/C20H21IS2.6CH3.2Sn/c1-3-5-6-7-8-9-14(4-2)17-15-10-12-22-19(15)20-16(18(17)21)11-13-23-20;;;;;;;;/h4,10-11,14H,2-3,5-9H2,1H3;6*1H3;;
InChIKeyKENFFDKWLMSNJL-UHFFFAOYSA-N
MW780.06 g/mol
LogP9.44
Rot. Bonds10

About (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane

(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane (PubChem CID 163705261) has the molecular formula C26H39IS2Sn2 and a molecular weight of 780.06 g/mol. Its IUPAC name is (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane.

Molecular Properties

Compound Name(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane
PubChem CID163705261
Molecular FormulaC26H39IS2Sn2
Molecular Weight780.06 g/mol
Exact Mass781.96
IUPAC Name(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane
SMILESC=CC(CCCCCCC)c1c(I)c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc12
InChIInChI=1S/C20H21IS2.6CH3.2Sn/c1-3-5-6-7-8-9-14(4-2)17-15-10-12-22-19(15)20-16(18(17)21)11-13-23-20;;;;;;;;/h4,10-11,14H,2-3,5-9H2,1H3;6*1H3;;
InChIKeyKENFFDKWLMSNJL-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.06
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
CID 158936698
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione
CID 163627333
CID 140668957
CID 140668957
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
3-ethenylnon-1-ene
CID 123641938
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177391534
2-pentadec-1-en-3-ylphenol
CID 67611246

Frequently Asked Questions

What is the IUPAC name of (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane?
The IUPAC name of (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane (CID 163705261) is (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane.
What is the SMILES notation for (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane?
The canonical SMILES for (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane is C=CC(CCCCCCC)c1c(I)c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc12.
What is the InChIKey of (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane?
The InChIKey is KENFFDKWLMSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IS2.6CH3.2Sn/c1-3-5-6-7-8-9-14(4-2)17-15-10-12-22-19(15)20-16(18(17)21)11-13-23-20;;;;;;;;/h4,10-11,14H,2-3,5-9H2,1H3;6*1H3;;.
What are the key properties of (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane?
(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane has a molecular weight of 780.06 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane is sourced from PubChem (CID 163705261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).