1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene

C18H20O2S3 — CID 139340850

IUPAC1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
SMILESCOc1ccc(CSS/C=C\CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O2S3/c1-20-18-10-8-16(9-11-18)14-22-21-12-5-13-23(19)15-17-6-3-2-4-7-17/h2-12H,13-15H2,1H3/b12-5-
InChIKeyBKQJLZVNTFMWJO-XGICHPGQSA-N
MW364.56 g/mol
LogP5.04
Rot. Bonds9

About 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene

1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene (PubChem CID 139340850) has the molecular formula C18H20O2S3 and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
PubChem CID139340850
Molecular FormulaC18H20O2S3
Molecular Weight364.56 g/mol
Exact Mass364.06
IUPAC Name1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
SMILESCOc1ccc(CSS/C=C\CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O2S3/c1-20-18-10-8-16(9-11-18)14-22-21-12-5-13-23(19)15-17-6-3-2-4-7-17/h2-12H,13-15H2,1H3/b12-5-
InChIKeyBKQJLZVNTFMWJO-XGICHPGQSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
CID 70685172
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
benzyl-[(4-methoxyphenyl)methyl]-methylidene-λ4-sulfane
CID 100953226
1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
CID 175504393
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
4-[(Z)-2-benzylsulfanylethenyl]-2-(4-methoxyphenyl)-2H-furan-5-one
CID 10664750

Frequently Asked Questions

What is the IUPAC name of 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene (CID 139340850) is 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene is COc1ccc(CSS/C=C\CS(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The InChIKey is BKQJLZVNTFMWJO-XGICHPGQSA-N. The full InChI is InChI=1S/C18H20O2S3/c1-20-18-10-8-16(9-11-18)14-22-21-12-5-13-23(19)15-17-6-3-2-4-7-17/h2-12H,13-15H2,1H3/b12-5-.
What are the key properties of 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene has a molecular weight of 364.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene is sourced from PubChem (CID 139340850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).