1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene

C15H21BrOS — CID 102577509

IUPAC1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene
SMILESCCC/C(Br)=C(/CCC)Sc1ccc(OC)cc1
InChIInChI=1S/C15H21BrOS/c1-4-6-14(16)15(7-5-2)18-13-10-8-12(17-3)9-11-13/h8-11H,4-7H2,1-3H3/b15-14+
InChIKeyIYYSTGPKUBLQSX-CCEZHUSRSA-N
MW329.30 g/mol
LogP5.99
Rot. Bonds7

About 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene

1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene (PubChem CID 102577509) has the molecular formula C15H21BrOS and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene
PubChem CID102577509
Molecular FormulaC15H21BrOS
Molecular Weight329.30 g/mol
Exact Mass328.05
IUPAC Name1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene
SMILESCCC/C(Br)=C(/CCC)Sc1ccc(OC)cc1
InChIInChI=1S/C15H21BrOS/c1-4-6-14(16)15(7-5-2)18-13-10-8-12(17-3)9-11-13/h8-11H,4-7H2,1-3H3/b15-14+
InChIKeyIYYSTGPKUBLQSX-CCEZHUSRSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
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1-(1-chloropropylsulfanyl)-4-methoxybenzene
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(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
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1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114
S-(4-methoxyphenyl) 2-methylsulfonylethanethioate
CID 86222485
(Z)-1,2-bis[(4-methoxyphenyl)sulfanyl]ethene-1,2-dithiolate;(Z)-1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiolate;nickel
CID 58219140
1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
CID 100949288
2-(4-methoxyphenyl)sulfanyl-1,1-diphenylethanol
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4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene?
The IUPAC name of 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene (CID 102577509) is 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene.
What is the SMILES notation for 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene?
The canonical SMILES for 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene is CCC/C(Br)=C(/CCC)Sc1ccc(OC)cc1.
What is the InChIKey of 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene?
The InChIKey is IYYSTGPKUBLQSX-CCEZHUSRSA-N. The full InChI is InChI=1S/C15H21BrOS/c1-4-6-14(16)15(7-5-2)18-13-10-8-12(17-3)9-11-13/h8-11H,4-7H2,1-3H3/b15-14+.
What are the key properties of 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene?
1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene has a molecular weight of 329.30 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene is sourced from PubChem (CID 102577509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).