2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene

C21H24S — CID 142489504

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene
SMILESC=C/C=C\c1sc2c(c1C)C(C)=C(C1=C(C)CCC=C1)CC2
InChIInChI=1S/C21H24S/c1-5-6-11-19-16(4)21-15(3)18(12-13-20(21)22-19)17-10-8-7-9-14(17)2/h5-6,8,10-11H,1,7,9,12-13H2,2-4H3/b11-6-
InChIKeyVVXKDXYGTRNOHE-WDZFZDKYSA-N
MW308.49 g/mol
LogP6.64
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene

2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene (PubChem CID 142489504) has the molecular formula C21H24S and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene
PubChem CID142489504
Molecular FormulaC21H24S
Molecular Weight308.49 g/mol
Exact Mass308.16
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene
SMILESC=C/C=C\c1sc2c(c1C)C(C)=C(C1=C(C)CCC=C1)CC2
InChIInChI=1S/C21H24S/c1-5-6-11-19-16(4)21-15(3)18(12-13-20(21)22-19)17-10-8-7-9-14(17)2/h5-6,8,10-11H,1,7,9,12-13H2,2-4H3/b11-6-
InChIKeyVVXKDXYGTRNOHE-WDZFZDKYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
1,3-dimethyl-4,5-dihydro-2H-indene
CID 158841865
(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine
CID 144960182
7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene
CID 142560896
2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
CID 89170752
1,4-dimethyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 144508719
1-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 145174438
(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene
CID 139390573
5-[(1Z)-buta-1,3-dienyl]-2,4-dimethyl-1,3-thiazole;ethane
CID 143165209
2-methylcyclohexa-1,5-diene-1-carbonitrile
CID 14111350
2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)thiophene
CID 131983585
N-ethenyl-2-methyl-N-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 174117673

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene (CID 142489504) is 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene is C=C/C=C\c1sc2c(c1C)C(C)=C(C1=C(C)CCC=C1)CC2.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene?
The InChIKey is VVXKDXYGTRNOHE-WDZFZDKYSA-N. The full InChI is InChI=1S/C21H24S/c1-5-6-11-19-16(4)21-15(3)18(12-13-20(21)22-19)17-10-8-7-9-14(17)2/h5-6,8,10-11H,1,7,9,12-13H2,2-4H3/b11-6-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene?
2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene has a molecular weight of 308.49 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene is sourced from PubChem (CID 142489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).