[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane

C30H48O2S2Sn — CID 58568477

IUPAC[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
SMILESCCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc(C)sc12
InChIInChI=1S/C27H39O2S2.3CH3.Sn/c1-6-10-12-20(8-3)17-28-24-22-14-15-30-26(22)25(23-16-19(5)31-27(23)24)29-18-21(9-4)13-11-7-2;;;;/h14,16,20-21H,6-13,17-18H2,1-5H3;3*1H3;
InChIKeyRZVKUZDFQVXZRI-UHFFFAOYSA-N
MW623.56 g/mol
LogP10.16
Rot. Bonds15

About [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane

[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane (PubChem CID 58568477) has the molecular formula C30H48O2S2Sn and a molecular weight of 623.56 g/mol. Its IUPAC name is [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
PubChem CID58568477
Molecular FormulaC30H48O2S2Sn
Molecular Weight623.56 g/mol
Exact Mass624.21
IUPAC Name[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
SMILESCCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc(C)sc12
InChIInChI=1S/C27H39O2S2.3CH3.Sn/c1-6-10-12-20(8-3)17-28-24-22-14-15-30-26(22)25(23-16-19(5)31-27(23)24)29-18-21(9-4)13-11-7-2;;;;/h14,16,20-21H,6-13,17-18H2,1-5H3;3*1H3;
InChIKeyRZVKUZDFQVXZRI-UHFFFAOYSA-N
XLogP10.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
CID 158936698
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
CID 160607927
CID 160607927
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 171370447
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
CID 140608746
CID 140668957
CID 140668957

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane (CID 58568477) is [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane is CCCCC(CC)COc1c2cc([Sn](C)(C)C)sc2c(OCC(CC)CCCC)c2cc(C)sc12.
What is the InChIKey of [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane?
The InChIKey is RZVKUZDFQVXZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O2S2.3CH3.Sn/c1-6-10-12-20(8-3)17-28-24-22-14-15-30-26(22)25(23-16-19(5)31-27(23)24)29-18-21(9-4)13-11-7-2;;;;/h14,16,20-21H,6-13,17-18H2,1-5H3;3*1H3;.
What are the key properties of [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane?
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane has a molecular weight of 623.56 g/mol, XLogP of 10.16, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane is sourced from PubChem (CID 58568477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).