2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C28H20S4 — CID 58150689

IUPAC2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C=CC)s5)cc4sc32)s1
InChIInChI=1S/C28H20S4/c1-3-5-19-9-13-23(29-19)17-7-11-21-25(15-17)31-28-22-12-8-18(16-26(22)32-27(21)28)24-14-10-20(30-24)6-4-2/h3-16H,1-2H3
InChIKeyCLGBTBVADQFNSO-UHFFFAOYSA-N
MW484.74 g/mol
LogP10.79
Rot. Bonds4

About 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 58150689) has the molecular formula C28H20S4 and a molecular weight of 484.74 g/mol. Its IUPAC name is 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID58150689
Molecular FormulaC28H20S4
Molecular Weight484.74 g/mol
Exact Mass484.04
IUPAC Name2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C=CC)s5)cc4sc32)s1
InChIInChI=1S/C28H20S4/c1-3-5-19-9-13-23(29-19)17-7-11-21-25(15-17)31-28-22-12-8-18(16-26(22)32-27(21)28)24-14-10-20(30-24)6-4-2/h3-16H,1-2H3
InChIKeyCLGBTBVADQFNSO-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 58150689) is 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is CC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C=CC)s5)cc4sc32)s1.
What is the InChIKey of 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is CLGBTBVADQFNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20S4/c1-3-5-19-9-13-23(29-19)17-7-11-21-25(15-17)31-28-22-12-8-18(16-26(22)32-27(21)28)24-14-10-20(30-24)6-4-2/h3-16H,1-2H3.
What are the key properties of 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 484.74 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-prop-1-enylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 58150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).