2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane

C33H46Br2S2 — CID 145067963

IUPAC2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
SMILESCC.CCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCCCC(Br)CBr)cc3sc21
InChIInChI=1S/C31H40Br2S2.C2H6/c1-2-3-4-10-13-23-16-18-26-28(20-23)34-31-27-19-17-24(21-29(27)35-30(26)31)14-11-8-6-5-7-9-12-15-25(33)22-32;1-2/h16-21,25H,2-15,22H2,1H3;1-2H3
InChIKeyCZZZFFFJNPJALN-UHFFFAOYSA-N
MW666.67 g/mol
LogP13.24
Rot. Bonds16

About 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane

2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane (PubChem CID 145067963) has the molecular formula C33H46Br2S2 and a molecular weight of 666.67 g/mol. Its IUPAC name is 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane.

Molecular Properties

Compound Name2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
PubChem CID145067963
Molecular FormulaC33H46Br2S2
Molecular Weight666.67 g/mol
Exact Mass664.14
IUPAC Name2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
SMILESCC.CCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCCCC(Br)CBr)cc3sc21
InChIInChI=1S/C31H40Br2S2.C2H6/c1-2-3-4-10-13-23-16-18-26-28(20-23)34-31-27-19-17-24(21-29(27)35-30(26)31)14-11-8-6-5-7-9-12-15-25(33)22-32;1-2/h16-21,25H,2-15,22H2,1H3;1-2H3
InChIKeyCZZZFFFJNPJALN-UHFFFAOYSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
bis(6,18-bis(6-methylheptyl)-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene);bis(6,18-bis(7-methyloctyl)-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene);6,18-bis(4-propylheptyl)-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene;6,18-bis(6-propylnonyl)-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene;6,18-bis(5-propyloctyl)-3,15-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 158572664
1-[7-[(4S)-4-methylhexyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]heptan-1-one
CID 101245223
7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine
CID 118227931
2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 118881601

Frequently Asked Questions

What is the IUPAC name of 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane?
The IUPAC name of 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane (CID 145067963) is 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane.
What is the SMILES notation for 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane?
The canonical SMILES for 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane is CC.CCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCCCC(Br)CBr)cc3sc21.
What is the InChIKey of 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane?
The InChIKey is CZZZFFFJNPJALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Br2S2.C2H6/c1-2-3-4-10-13-23-16-18-26-28(20-23)34-31-27-19-17-24(21-29(27)35-30(26)31)14-11-8-6-5-7-9-12-15-25(33)22-32;1-2/h16-21,25H,2-15,22H2,1H3;1-2H3.
What are the key properties of 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane?
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane has a molecular weight of 666.67 g/mol, XLogP of 13.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane is sourced from PubChem (CID 145067963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).