11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C32H40O3S4 — CID 167240020

IUPAC11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCC(CC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(C)CC)cc1OC2(C)C
InChIInChI=1S/C32H40O3S4/c1-7-10-11-21(9-3)19-34-24-13-15-36-29(24)26-16-22-28(38-26)31-25(35-32(22,5)6)17-27(39-31)30-23(12-14-37-30)33-18-20(4)8-2/h12-17,20-21H,7-11,18-19H2,1-6H3
InChIKeyHSGCXVSKRNOGBQ-UHFFFAOYSA-N
MW600.94 g/mol
LogP11.58
Rot. Bonds13

About 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 167240020) has the molecular formula C32H40O3S4 and a molecular weight of 600.94 g/mol. Its IUPAC name is 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

Compound Name11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
PubChem CID167240020
Molecular FormulaC32H40O3S4
Molecular Weight600.94 g/mol
Exact Mass600.19
IUPAC Name11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
SMILESCCCCC(CC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(C)CC)cc1OC2(C)C
InChIInChI=1S/C32H40O3S4/c1-7-10-11-21(9-3)19-34-24-13-15-36-29(24)26-16-22-28(38-26)31-25(35-32(22,5)6)17-27(39-31)30-23(12-14-37-30)33-18-20(4)8-2/h12-17,20-21H,7-11,18-19H2,1-6H3
InChIKeyHSGCXVSKRNOGBQ-UHFFFAOYSA-N
XLogP11.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene with MolForge

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Related Compounds

4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 171424710
4-[5-[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122206735
2-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-ethylhexoxy]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101361710
2-[4-(4,4-dimethyl-5-oxothieno[3,2-g][1]benzothiol-2-yl)-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-4,4-dimethylthieno[3,2-g][1]benzothiol-5-one
CID 170227369
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
CID 142735268
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
CID 101488228
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
ethane;4-ethyl-8,8-dimethyl-11-propan-2-yl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 164530817

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The IUPAC name of 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 167240020) is 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.
What is the SMILES notation for 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The canonical SMILES for 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CCCCC(CC)COc1ccsc1-c1cc2c(s1)-c1sc(-c3sccc3OCC(C)CC)cc1OC2(C)C.
What is the InChIKey of 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
The InChIKey is HSGCXVSKRNOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O3S4/c1-7-10-11-21(9-3)19-34-24-13-15-36-29(24)26-16-22-28(38-26)31-25(35-32(22,5)6)17-27(39-31)30-23(12-14-37-30)33-18-20(4)8-2/h12-17,20-21H,7-11,18-19H2,1-6H3.
What are the key properties of 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?
11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 600.94 g/mol, XLogP of 11.58, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 167240020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).