3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole

C26H22S2 — CID 132507618

IUPAC3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole
SMILESc1ccc(CCc2csc3c2ccc2c(CCc4ccccc4)csc23)cc1
InChIInChI=1S/C26H22S2/c1-3-7-19(8-4-1)11-13-21-17-27-25-23(21)15-16-24-22(18-28-26(24)25)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
InChIKeyQCMJEUSSKIECCB-UHFFFAOYSA-N
MW398.60 g/mol
LogP7.69
Rot. Bonds6

About 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole

3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole (PubChem CID 132507618) has the molecular formula C26H22S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole
PubChem CID132507618
Molecular FormulaC26H22S2
Molecular Weight398.60 g/mol
Exact Mass398.12
IUPAC Name3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole
SMILESc1ccc(CCc2csc3c2ccc2c(CCc4ccccc4)csc23)cc1
InChIInChI=1S/C26H22S2/c1-3-7-19(8-4-1)11-13-21-17-27-25-23(21)15-16-24-22(18-28-26(24)25)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
InChIKeyQCMJEUSSKIECCB-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole?
The IUPAC name of 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole (CID 132507618) is 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole.
What is the SMILES notation for 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole?
The canonical SMILES for 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole is c1ccc(CCc2csc3c2ccc2c(CCc4ccccc4)csc23)cc1.
What is the InChIKey of 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole?
The InChIKey is QCMJEUSSKIECCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S2/c1-3-7-19(8-4-1)11-13-21-17-27-25-23(21)15-16-24-22(18-28-26(24)25)14-12-20-9-5-2-6-10-20/h1-10,15-18H,11-14H2.
What are the key properties of 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole?
3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole has a molecular weight of 398.60 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-phenylethyl)thieno[3,2-g][1]benzothiole is sourced from PubChem (CID 132507618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).