O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate

C32H40O2S6 — CID 58150670

IUPACO-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate
SMILESCCCCC(CC)COC(=S)Sc1ccc2c(c1)sc1c3ccc(SC(=S)OCC(CC)CCCC)cc3sc21
InChIInChI=1S/C32H40O2S6/c1-5-9-11-21(7-3)19-33-31(35)37-23-13-15-25-27(17-23)39-30-26-16-14-24(18-28(26)40-29(25)30)38-32(36)34-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyDMQHNQFUAAVDJN-UHFFFAOYSA-N
MW649.07 g/mol
LogP12.49
Rot. Bonds14

About O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate

O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate (PubChem CID 58150670) has the molecular formula C32H40O2S6 and a molecular weight of 649.07 g/mol. Its IUPAC name is O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate
PubChem CID58150670
Molecular FormulaC32H40O2S6
Molecular Weight649.07 g/mol
Exact Mass648.14
IUPAC NameO-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate
SMILESCCCCC(CC)COC(=S)Sc1ccc2c(c1)sc1c3ccc(SC(=S)OCC(CC)CCCC)cc3sc21
InChIInChI=1S/C32H40O2S6/c1-5-9-11-21(7-3)19-33-31(35)37-23-13-15-25-27(17-23)39-30-26-16-14-24(18-28(26)40-29(25)30)38-32(36)34-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyDMQHNQFUAAVDJN-UHFFFAOYSA-N
XLogP12.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.07
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16,17-bis(2-ethylhexoxy)-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378121
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
CID 135239718
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
CID 124560462
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
O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
CID 88819543
O-(2-ethylnonyl) ethanethioate
CID 87549107
acetic acid;2-ethylhexyl acetate
CID 159619780
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086

Frequently Asked Questions

What is the IUPAC name of O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate?
The IUPAC name of O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate (CID 58150670) is O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate.
What is the SMILES notation for O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate?
The canonical SMILES for O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate is CCCCC(CC)COC(=S)Sc1ccc2c(c1)sc1c3ccc(SC(=S)OCC(CC)CCCC)cc3sc21.
What is the InChIKey of O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate?
The InChIKey is DMQHNQFUAAVDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O2S6/c1-5-9-11-21(7-3)19-33-31(35)37-23-13-15-25-27(17-23)39-30-26-16-14-24(18-28(26)40-29(25)30)38-32(36)34-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3.
What are the key properties of O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate?
O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate has a molecular weight of 649.07 g/mol, XLogP of 12.49, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-ethylhexyl) [2-(2-ethylhexoxycarbothioylsulfanyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]sulfanylmethanethioate is sourced from PubChem (CID 58150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).