3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole

C20H18S2 — CID 166763410

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole
SMILESC=C/C(=C\C=C/C)Sc1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C20H18S2/c1-4-6-11-17(5-2)22-20-14(3)21-19-13-16-10-8-7-9-15(16)12-18(19)20/h4-13H,2H2,1,3H3/b6-4-,17-11+
InChIKeySJMWIDZCEFTCAJ-BKKLXTLSSA-N
MW322.50 g/mol
LogP7.10
Rot. Bonds4

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole (PubChem CID 166763410) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole
PubChem CID166763410
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole
SMILESC=C/C(=C\C=C/C)Sc1c(C)sc2cc3ccccc3cc12
InChIInChI=1S/C20H18S2/c1-4-6-11-17(5-2)22-20-14(3)21-19-13-16-10-8-7-9-15(16)12-18(19)20/h4-13H,2H2,1,3H3/b6-4-,17-11+
InChIKeySJMWIDZCEFTCAJ-BKKLXTLSSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole (CID 166763410) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole is C=C/C(=C\C=C/C)Sc1c(C)sc2cc3ccccc3cc12.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole?
The InChIKey is SJMWIDZCEFTCAJ-BKKLXTLSSA-N. The full InChI is InChI=1S/C20H18S2/c1-4-6-11-17(5-2)22-20-14(3)21-19-13-16-10-8-7-9-15(16)12-18(19)20/h4-13H,2H2,1,3H3/b6-4-,17-11+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole has a molecular weight of 322.50 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole is sourced from PubChem (CID 166763410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).