9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene

C28H38S3 — CID 102110756

IUPAC9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3ccsc3c3sccc3c2s1
InChIInChI=1S/C28H38S3/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)19-22-20-25-23-15-17-29-27(23)28-24(16-18-30-28)26(25)31-22/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyKAWMZHWSOHHZON-UHFFFAOYSA-N
MW470.81 g/mol
LogP11.21
Rot. Bonds14

About 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene

9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene (PubChem CID 102110756) has the molecular formula C28H38S3 and a molecular weight of 470.81 g/mol. Its IUPAC name is 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
PubChem CID102110756
Molecular FormulaC28H38S3
Molecular Weight470.81 g/mol
Exact Mass470.21
IUPAC Name9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3ccsc3c3sccc3c2s1
InChIInChI=1S/C28H38S3/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)19-22-20-25-23-15-17-29-27(23)28-24(16-18-30-28)26(25)31-22/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyKAWMZHWSOHHZON-UHFFFAOYSA-N
XLogP11.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
2-(2-butyloctyl)thiophene
CID 66609412
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
3-(2-hexyldecyl)thiophene
CID 67456553
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231

Frequently Asked Questions

What is the IUPAC name of 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The IUPAC name of 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene (CID 102110756) is 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene.
What is the SMILES notation for 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The canonical SMILES for 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene is CCCCCCCCC(CCCCCC)Cc1cc2c3ccsc3c3sccc3c2s1.
What is the InChIKey of 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
The InChIKey is KAWMZHWSOHHZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38S3/c1-3-5-7-9-10-12-14-21(13-11-8-6-4-2)19-22-20-25-23-15-17-29-27(23)28-24(16-18-30-28)26(25)31-22/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene?
9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene has a molecular weight of 470.81 g/mol, XLogP of 11.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene is sourced from PubChem (CID 102110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).