1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene

C20H21ClOS — CID 101253359

IUPAC1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene
SMILESCCCCSC(=C=Cc1ccc(Cl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H21ClOS/c1-3-4-15-23-20(17-8-12-19(22-2)13-9-17)14-7-16-5-10-18(21)11-6-16/h5-13H,3-4,15H2,1-2H3
InChIKeyUBFAWBBUBXTWJD-UHFFFAOYSA-N
MW344.91 g/mol
LogP6.54
Rot. Bonds7

About 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene

1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene (PubChem CID 101253359) has the molecular formula C20H21ClOS and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene
PubChem CID101253359
Molecular FormulaC20H21ClOS
Molecular Weight344.91 g/mol
Exact Mass344.10
IUPAC Name1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene
SMILESCCCCSC(=C=Cc1ccc(Cl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H21ClOS/c1-3-4-15-23-20(17-8-12-19(22-2)13-9-17)14-7-16-5-10-18(21)11-6-16/h5-13H,3-4,15H2,1-2H3
InChIKeyUBFAWBBUBXTWJD-UHFFFAOYSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.91
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylpenta-1,2-dienyl)-4-methoxybenzene
CID 134968681
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
(Z)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enenitrile
CID 125465868
ethyl 4-(4-methoxyphenyl)-2-methylbuta-2,3-dienoate
CID 11253262
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
5-[(Z)-3-butylsulfanyl-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 10784751
[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane
CID 52915463
1-methoxy-4-[(Z)-1-(4-methoxyphenyl)but-1-en-2-yl]benzene
CID 22860829
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226

Frequently Asked Questions

What is the IUPAC name of 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene (CID 101253359) is 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene is CCCCSC(=C=Cc1ccc(Cl)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene?
The InChIKey is UBFAWBBUBXTWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClOS/c1-3-4-15-23-20(17-8-12-19(22-2)13-9-17)14-7-16-5-10-18(21)11-6-16/h5-13H,3-4,15H2,1-2H3.
What are the key properties of 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene?
1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene has a molecular weight of 344.91 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butylsulfanyl-3-(4-chlorophenyl)propa-1,2-dienyl]-4-methoxybenzene is sourced from PubChem (CID 101253359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).