(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole

C21H22S — CID 167214744

IUPAC(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole
SMILESC=C/C=c1\c(=C/CC(C)(C)C)sc2c1ccc1ccccc12
InChIInChI=1S/C21H22S/c1-5-8-17-18-12-11-15-9-6-7-10-16(15)20(18)22-19(17)13-14-21(2,3)4/h5-13H,1,14H2,2-4H3/b17-8-,19-13+
InChIKeyUUOWRIXSVFDPDC-SXRXVLNNSA-N
MW306.47 g/mol
LogP5.24
Rot. Bonds2

About (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole

(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole (PubChem CID 167214744) has the molecular formula C21H22S and a molecular weight of 306.47 g/mol. Its IUPAC name is (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole.

Molecular Properties

Compound Name(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole
PubChem CID167214744
Molecular FormulaC21H22S
Molecular Weight306.47 g/mol
Exact Mass306.14
IUPAC Name(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole
SMILESC=C/C=c1\c(=C/CC(C)(C)C)sc2c1ccc1ccccc12
InChIInChI=1S/C21H22S/c1-5-8-17-18-12-11-15-9-6-7-10-16(15)20(18)22-19(17)13-14-21(2,3)4/h5-13H,1,14H2,2-4H3/b17-8-,19-13+
InChIKeyUUOWRIXSVFDPDC-SXRXVLNNSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole?
The IUPAC name of (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole (CID 167214744) is (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole.
What is the SMILES notation for (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole?
The canonical SMILES for (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole is C=C/C=c1\c(=C/CC(C)(C)C)sc2c1ccc1ccccc12.
What is the InChIKey of (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole?
The InChIKey is UUOWRIXSVFDPDC-SXRXVLNNSA-N. The full InChI is InChI=1S/C21H22S/c1-5-8-17-18-12-11-15-9-6-7-10-16(15)20(18)22-19(17)13-14-21(2,3)4/h5-13H,1,14H2,2-4H3/b17-8-,19-13+.
What are the key properties of (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole?
(2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole has a molecular weight of 306.47 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(3,3-dimethylbutylidene)-3-prop-2-enylidenebenzo[g][1]benzothiole is sourced from PubChem (CID 167214744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).