(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine

C13H16S — CID 144960182

IUPAC(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine
SMILESC=C/C=C\C1=C(/C)S/C=C\C=C/CC1
InChIInChI=1S/C13H16S/c1-3-4-9-13-10-7-5-6-8-11-14-12(13)2/h3-6,8-9,11H,1,7,10H2,2H3/b6-5-,9-4-,11-8-,13-12-
InChIKeyZOYSGYPKZBFBRO-SGLOJJBSSA-N
MW204.34 g/mol
LogP4.60
Rot. Bonds2

About (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine

(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine (PubChem CID 144960182) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine.

Molecular Properties

Compound Name(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine
PubChem CID144960182
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine
SMILESC=C/C=C\C1=C(/C)S/C=C\C=C/CC1
InChIInChI=1S/C13H16S/c1-3-4-9-13-10-7-5-6-8-11-14-12(13)2/h3-6,8-9,11H,1,7,10H2,2H3/b6-5-,9-4-,11-8-,13-12-
InChIKeyZOYSGYPKZBFBRO-SGLOJJBSSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.60
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
4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143685234
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylcyclohexene
CID 144706581
9-[10-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]anthracen-9-yl]-3,4-dihydrocarbazole
CID 89161977
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
7-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-8,9-dihydro-5H-benzo[7]annulene
CID 142155353
5-buta-1,3-dienyl-2,3-dimethylpyridine
CID 134859685
2-[(1Z)-buta-1,3-dienyl]-3,4-dimethyl-5-(2-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydro-1-benzothiophene
CID 142489504
3-[(1Z)-buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene
CID 155702976
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydrofuran
CID 89192695
cyclohepta-1,3,5-triene;(3Z)-penta-1,3-diene
CID 164866852
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine?
The IUPAC name of (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine (CID 144960182) is (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine.
What is the SMILES notation for (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine?
The canonical SMILES for (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine is C=C/C=C\C1=C(/C)S/C=C\C=C/CC1.
What is the InChIKey of (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine?
The InChIKey is ZOYSGYPKZBFBRO-SGLOJJBSSA-N. The full InChI is InChI=1S/C13H16S/c1-3-4-9-13-10-7-5-6-8-11-14-12(13)2/h3-6,8-9,11H,1,7,10H2,2H3/b6-5-,9-4-,11-8-,13-12-.
What are the key properties of (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine?
(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine has a molecular weight of 204.34 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine is sourced from PubChem (CID 144960182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).