1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene

C17H24O3S3 — CID 44580526

IUPAC1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene
SMILESC=CCSS/C=C\CS(=O)CCCOCc1ccc(OC)cc1
InChIInChI=1S/C17H24O3S3/c1-3-11-21-22-12-5-14-23(18)13-4-10-20-15-16-6-8-17(19-2)9-7-16/h3,5-9,12H,1,4,10-11,13-15H2,2H3/b12-5-
InChIKeySGBAPABFOROMHC-XGICHPGQSA-N
MW372.58 g/mol
LogP4.43
Rot. Bonds13

About 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene

1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene (PubChem CID 44580526) has the molecular formula C17H24O3S3 and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene
PubChem CID44580526
Molecular FormulaC17H24O3S3
Molecular Weight372.58 g/mol
Exact Mass372.09
IUPAC Name1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene
SMILESC=CCSS/C=C\CS(=O)CCCOCc1ccc(OC)cc1
InChIInChI=1S/C17H24O3S3/c1-3-11-21-22-12-5-14-23(18)13-4-10-20-15-16-6-8-17(19-2)9-7-16/h3,5-9,12H,1,4,10-11,13-15H2,2H3/b12-5-
InChIKeySGBAPABFOROMHC-XGICHPGQSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene?
The IUPAC name of 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene (CID 44580526) is 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene?
The canonical SMILES for 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene is C=CCSS/C=C\CS(=O)CCCOCc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene?
The InChIKey is SGBAPABFOROMHC-XGICHPGQSA-N. The full InChI is InChI=1S/C17H24O3S3/c1-3-11-21-22-12-5-14-23(18)13-4-10-20-15-16-6-8-17(19-2)9-7-16/h3,5-9,12H,1,4,10-11,13-15H2,2H3/b12-5-.
What are the key properties of 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene?
1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene has a molecular weight of 372.58 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene is sourced from PubChem (CID 44580526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).