1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene

C13H16OS — CID 10632742

IUPAC1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
SMILESCO/C=C/C(C)=C/Sc1ccccc1C
InChIInChI=1S/C13H16OS/c1-11(8-9-14-3)10-15-13-7-5-4-6-12(13)2/h4-10H,1-3H3/b9-8+,11-10+
InChIKeyZNSBBOVXDIXFAB-BNFZFUHLSA-N
MW220.34 g/mol
LogP4.15
Rot. Bonds4

About 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene

1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene (PubChem CID 10632742) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
PubChem CID10632742
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene
SMILESCO/C=C/C(C)=C/Sc1ccccc1C
InChIInChI=1S/C13H16OS/c1-11(8-9-14-3)10-15-13-7-5-4-6-12(13)2/h4-10H,1-3H3/b9-8+,11-10+
InChIKeyZNSBBOVXDIXFAB-BNFZFUHLSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-(methylsulfanyl)benzene
CID 259743
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
O-n-Butyl-S-benzyl-xanthate
CID 22192
Benzothiepin
CID 9834037
2-(Ethylthio)toluene
CID 242408
Allyl(2-methylphenyl) sulfide
CID 271498
S-(2-methylphenyl) ethanethioate
CID 262510
S-(2-ethylphenyl) ethanethioate
CID 45164
2-Ethylthioanisole
CID 10898891
2-m-Tolylsulfanyl-ethanol
CID 2760020
2-Methylallyl O-tolyl sulfide
CID 4463825
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene?
The IUPAC name of 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene (CID 10632742) is 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene.
What is the SMILES notation for 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene?
The canonical SMILES for 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene is CO/C=C/C(C)=C/Sc1ccccc1C.
What is the InChIKey of 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene?
The InChIKey is ZNSBBOVXDIXFAB-BNFZFUHLSA-N. The full InChI is InChI=1S/C13H16OS/c1-11(8-9-14-3)10-15-13-7-5-4-6-12(13)2/h4-10H,1-3H3/b9-8+,11-10+.
What are the key properties of 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene?
1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene has a molecular weight of 220.34 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanyl-2-methylbenzene is sourced from PubChem (CID 10632742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).