6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene

C20H28S — CID 89309580

IUPAC6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene
SMILESC=C(C)/C=C/CC(C)(C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C20H28S/c1-15(2)8-7-11-19(3,4)16-9-10-18-17(14-16)20(5,6)12-13-21-18/h7-10,14H,1,11-13H2,2-6H3/b8-7+
InChIKeyVHTHUDBOIZXQNA-BQYQJAHWSA-N
MW300.51 g/mol
LogP6.26
Rot. Bonds4

About 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene

6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene (PubChem CID 89309580) has the molecular formula C20H28S and a molecular weight of 300.51 g/mol. Its IUPAC name is 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene.

Molecular Properties

Compound Name6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene
PubChem CID89309580
Molecular FormulaC20H28S
Molecular Weight300.51 g/mol
Exact Mass300.19
IUPAC Name6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene
SMILESC=C(C)/C=C/CC(C)(C)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C20H28S/c1-15(2)8-7-11-19(3,4)16-9-10-18-17(14-16)20(5,6)12-13-21-18/h7-10,14H,1,11-13H2,2-6H3/b8-7+
InChIKeyVHTHUDBOIZXQNA-BQYQJAHWSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene?
The IUPAC name of 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene (CID 89309580) is 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene.
What is the SMILES notation for 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene?
The canonical SMILES for 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene is C=C(C)/C=C/CC(C)(C)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene?
The InChIKey is VHTHUDBOIZXQNA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H28S/c1-15(2)8-7-11-19(3,4)16-9-10-18-17(14-16)20(5,6)12-13-21-18/h7-10,14H,1,11-13H2,2-6H3/b8-7+.
What are the key properties of 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene?
6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene has a molecular weight of 300.51 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene is sourced from PubChem (CID 89309580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).