7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene

C22H24S — CID 139563174

IUPAC7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
SMILESC=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)SCCC2
InChIInChI=1S/C22H24S/c1-16(10-11-18(3)21-9-5-4-7-17(21)2)20-13-12-19-8-6-14-23-22(19)15-20/h4-5,7,9,12-13,15H,1,3,6,8,10-11,14H2,2H3
InChIKeyBCAXVIMZVSWJEX-UHFFFAOYSA-N
MW320.50 g/mol
LogP6.54
Rot. Bonds5

About 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene

7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene (PubChem CID 139563174) has the molecular formula C22H24S and a molecular weight of 320.50 g/mol. Its IUPAC name is 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
PubChem CID139563174
Molecular FormulaC22H24S
Molecular Weight320.50 g/mol
Exact Mass320.16
IUPAC Name7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
SMILESC=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)SCCC2
InChIInChI=1S/C22H24S/c1-16(10-11-18(3)21-9-5-4-7-17(21)2)20-13-12-19-8-6-14-23-22(19)15-20/h4-5,7,9,12-13,15H,1,3,6,8,10-11,14H2,2H3
InChIKeyBCAXVIMZVSWJEX-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]phenyl]-N,N-dimethylmethanamine
CID 139563389
7-[5-(3-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
CID 139563181
2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
CID 139563257
7-(5-thiophen-2-ylhexa-1,5-dien-2-yl)-3,4-dihydro-2H-thiochromene
CID 139563188
6-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3H-indole
CID 139563239
5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene
CID 138480486
5-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-1H-indazole
CID 139563240
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
2-[5-(2,3-dihydro-1H-inden-5-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
CID 139563308
4-(2-methylphenyl)pent-4-enamide
CID 146545634
3,4-dihydro-2H-thiochromene
CID 66971118
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245

Frequently Asked Questions

What is the IUPAC name of 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene?
The IUPAC name of 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene (CID 139563174) is 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene is C=C(CCC(=C)c1ccccc1C)c1ccc2c(c1)SCCC2.
What is the InChIKey of 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene?
The InChIKey is BCAXVIMZVSWJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24S/c1-16(10-11-18(3)21-9-5-4-7-17(21)2)20-13-12-19-8-6-14-23-22(19)15-20/h4-5,7,9,12-13,15H,1,3,6,8,10-11,14H2,2H3.
What are the key properties of 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene?
7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene has a molecular weight of 320.50 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 139563174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).