2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene

C18H20OS — CID 132520291

IUPAC2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene
SMILESC=CCCOc1ccccc1Sc1c(C)cccc1C
InChIInChI=1S/C18H20OS/c1-4-5-13-19-16-11-6-7-12-17(16)20-18-14(2)9-8-10-15(18)3/h4,6-12H,1,5,13H2,2-3H3
InChIKeyDHVSTOZKHJEFQM-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.41
Rot. Bonds6

About 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene

2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene (PubChem CID 132520291) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene
PubChem CID132520291
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene
SMILESC=CCCOc1ccccc1Sc1c(C)cccc1C
InChIInChI=1S/C18H20OS/c1-4-5-13-19-16-11-6-7-12-17(16)20-18-14(2)9-8-10-15(18)3/h4,6-12H,1,5,13H2,2-3H3
InChIKeyDHVSTOZKHJEFQM-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enoxy-2-methoxybenzene
CID 56629510
1,3-dimethyl-2-(2-phenoxyphenyl)sulfanylbenzene
CID 175940510
2-bromo-1,3-bis(but-3-enoxy)benzene
CID 11077332
1-but-3-enoxy-2-phenylbenzene
CID 154014031
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
CID 113276717
1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
CID 112615496
2-but-3-enoxy-6-fluorobenzoic acid
CID 79511653
2-bromo-1,3-bis(hex-5-enoxy)benzene
CID 10882709
anisole;but-3-enoxybenzene
CID 174761838
2-[3-[2,6-bis(but-3-enoxy)phenyl]thiophen-2-yl]-3-(4-methylphenyl)thiophene
CID 139255062
2-methyl-6-pent-4-enylsulfanylaniline
CID 79146389

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene?
The IUPAC name of 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene (CID 132520291) is 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene?
The canonical SMILES for 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene is C=CCCOc1ccccc1Sc1c(C)cccc1C.
What is the InChIKey of 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene?
The InChIKey is DHVSTOZKHJEFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-4-5-13-19-16-11-6-7-12-17(16)20-18-14(2)9-8-10-15(18)3/h4,6-12H,1,5,13H2,2-3H3.
What are the key properties of 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene?
2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene has a molecular weight of 284.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyphenyl)sulfanyl-1,3-dimethylbenzene is sourced from PubChem (CID 132520291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).