butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene

C30H50O2S — CID 143660681

IUPACbutane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene
SMILESC=C(C)c1ccccc1Sc1ccccc1C.CCCC.CCCC.CCCCOCCO
InChIInChI=1S/C16H16S.C6H14O2.2C4H10/c1-12(2)14-9-5-7-11-16(14)17-15-10-6-4-8-13(15)3;1-2-3-5-8-6-4-7;2*1-3-4-2/h4-11H,1H2,2-3H3;7H,2-6H2,1H3;2*3-4H2,1-2H3
InChIKeyWQBFUPBRCHUAGM-UHFFFAOYSA-N
MW474.80 g/mol
LogP9.59
Rot. Bonds10

About butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene

butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene (PubChem CID 143660681) has the molecular formula C30H50O2S and a molecular weight of 474.80 g/mol. Its IUPAC name is butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Namebutane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene
PubChem CID143660681
Molecular FormulaC30H50O2S
Molecular Weight474.80 g/mol
Exact Mass474.35
IUPAC Namebutane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene
SMILESC=C(C)c1ccccc1Sc1ccccc1C.CCCC.CCCC.CCCCOCCO
InChIInChI=1S/C16H16S.C6H14O2.2C4H10/c1-12(2)14-9-5-7-11-16(14)17-15-10-6-4-8-13(15)3;1-2-3-5-8-6-4-7;2*1-3-4-2/h4-11H,1H2,2-3H3;7H,2-6H2,1H3;2*3-4H2,1-2H3
InChIKeyWQBFUPBRCHUAGM-UHFFFAOYSA-N
XLogP9.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene?
The IUPAC name of butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene (CID 143660681) is butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene is C=C(C)c1ccccc1Sc1ccccc1C.CCCC.CCCC.CCCCOCCO.
What is the InChIKey of butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene?
The InChIKey is WQBFUPBRCHUAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S.C6H14O2.2C4H10/c1-12(2)14-9-5-7-11-16(14)17-15-10-6-4-8-13(15)3;1-2-3-5-8-6-4-7;2*1-3-4-2/h4-11H,1H2,2-3H3;7H,2-6H2,1H3;2*3-4H2,1-2H3.
What are the key properties of butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene?
butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene has a molecular weight of 474.80 g/mol, XLogP of 9.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-butoxyethanol;1-methyl-2-(2-prop-1-en-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 143660681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).