1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene

C18H20OS — CID 71387554

IUPAC1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene
SMILESC=C(C)CCc1ccccc1Sc1ccc(OC)cc1
InChIInChI=1S/C18H20OS/c1-14(2)8-9-15-6-4-5-7-18(15)20-17-12-10-16(19-3)11-13-17/h4-7,10-13H,1,8-9H2,2-3H3
InChIKeyUWCPWSOHADHKIZ-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.36
Rot. Bonds6

About 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene

1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene (PubChem CID 71387554) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene
PubChem CID71387554
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene
SMILESC=C(C)CCc1ccccc1Sc1ccc(OC)cc1
InChIInChI=1S/C18H20OS/c1-14(2)8-9-15-6-4-5-7-18(15)20-17-12-10-16(19-3)11-13-17/h4-7,10-13H,1,8-9H2,2-3H3
InChIKeyUWCPWSOHADHKIZ-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63804403
1-methoxy-4-(2-methylphenyl)sulfanylbenzene
CID 58715666
1-methoxy-4-(2-methylsulfanylphenyl)sulfanylbenzene
CID 132916371
(1R)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanol
CID 78952059
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
2-[2-(3-methoxyphenyl)sulfanylphenyl]ethanamine
CID 55239501
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
2-[2,6-bis(3-methylbut-3-enyl)phenoxy]-1,3-bis(3-methylbut-3-enyl)benzene
CID 69442758
1-methoxy-4-[2-[2-(2-methylprop-2-enyl)phenyl]ethynyl]benzene
CID 102406855
1-(4-methoxyphenyl)-4-methylpent-4-en-1-ol
CID 114473769
8-(4-methoxyphenyl)sulfanylquinoline
CID 177466194
N-ethyl-1-[2-(4-methoxyphenyl)sulfanylphenyl]propan-1-amine
CID 115995781

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene (CID 71387554) is 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene is C=C(C)CCc1ccccc1Sc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene?
The InChIKey is UWCPWSOHADHKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-14(2)8-9-15-6-4-5-7-18(15)20-17-12-10-16(19-3)11-13-17/h4-7,10-13H,1,8-9H2,2-3H3.
What are the key properties of 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene?
1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene has a molecular weight of 284.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(3-methylbut-3-enyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 71387554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).