2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole

C26H20S4 — CID 11271150

IUPAC2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole
SMILESCCCC/C(=C/c1cc2c(ccc3sccc32)s1)c1cc2c(ccc3sccc32)s1
InChIInChI=1S/C26H20S4/c1-2-3-4-16(26-15-21-19-10-12-28-23(19)6-8-25(21)30-26)13-17-14-20-18-9-11-27-22(18)5-7-24(20)29-17/h5-15H,2-4H2,1H3/b16-13-
InChIKeyZRDSVGAFNFNYNJ-SSZFMOIBSA-N
MW460.71 g/mol
LogP10.28
Rot. Bonds5

About 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole

2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole (PubChem CID 11271150) has the molecular formula C26H20S4 and a molecular weight of 460.71 g/mol. Its IUPAC name is 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole
PubChem CID11271150
Molecular FormulaC26H20S4
Molecular Weight460.71 g/mol
Exact Mass460.04
IUPAC Name2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole
SMILESCCCC/C(=C/c1cc2c(ccc3sccc32)s1)c1cc2c(ccc3sccc32)s1
InChIInChI=1S/C26H20S4/c1-2-3-4-16(26-15-21-19-10-12-28-23(19)6-8-25(21)30-26)13-17-14-20-18-9-11-27-22(18)5-7-24(20)29-17/h5-15H,2-4H2,1H3/b16-13-
InChIKeyZRDSVGAFNFNYNJ-SSZFMOIBSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole?
The IUPAC name of 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole (CID 11271150) is 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole.
What is the SMILES notation for 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole?
The canonical SMILES for 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole is CCCC/C(=C/c1cc2c(ccc3sccc32)s1)c1cc2c(ccc3sccc32)s1.
What is the InChIKey of 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole?
The InChIKey is ZRDSVGAFNFNYNJ-SSZFMOIBSA-N. The full InChI is InChI=1S/C26H20S4/c1-2-3-4-16(26-15-21-19-10-12-28-23(19)6-8-25(21)30-26)13-17-14-20-18-9-11-27-22(18)5-7-24(20)29-17/h5-15H,2-4H2,1H3/b16-13-.
What are the key properties of 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole?
2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole has a molecular weight of 460.71 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-thieno[3,2-e][1]benzothiol-2-ylhex-1-en-2-yl]thieno[3,2-e][1]benzothiole is sourced from PubChem (CID 11271150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).