1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene

C18H20O2S3 — CID 70683085

IUPAC1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
SMILESCOc1ccc(CS(=O)CC=CSSCc2ccccc2)cc1
InChIInChI=1S/C18H20O2S3/c1-20-18-10-8-17(9-11-18)15-23(19)13-5-12-21-22-14-16-6-3-2-4-7-16/h2-12H,13-15H2,1H3
InChIKeyLGSDLQZKSBEESJ-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.04
Rot. Bonds9

About 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene

1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene (PubChem CID 70683085) has the molecular formula C18H20O2S3 and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
PubChem CID70683085
Molecular FormulaC18H20O2S3
Molecular Weight364.56 g/mol
Exact Mass364.06
IUPAC Name1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
SMILESCOc1ccc(CS(=O)CC=CSSCc2ccccc2)cc1
InChIInChI=1S/C18H20O2S3/c1-20-18-10-8-17(9-11-18)15-23(19)13-5-12-21-22-14-16-6-3-2-4-7-16/h2-12H,13-15H2,1H3
InChIKeyLGSDLQZKSBEESJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene (CID 70683085) is 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene is COc1ccc(CS(=O)CC=CSSCc2ccccc2)cc1.
What is the InChIKey of 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene?
The InChIKey is LGSDLQZKSBEESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S3/c1-20-18-10-8-17(9-11-18)15-23(19)13-5-12-21-22-14-16-6-3-2-4-7-16/h2-12H,13-15H2,1H3.
What are the key properties of 1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene?
1-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-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-[3-(benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene is sourced from PubChem (CID 70683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).