2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene

C25H26O2S2 — CID 100958719

IUPAC2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1cccc(OC)c1OCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H26O2S2/c1-3-11-20-12-10-17-23(26-2)25(20)27-19-18-24(28-21-13-6-4-7-14-21)29-22-15-8-5-9-16-22/h3-17,24H,18-19H2,1-2H3/b11-3+
InChIKeySTIMYFJRGJYWRP-QDEBKDIKSA-N
MW422.62 g/mol
LogP7.41
Rot. Bonds10

About 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene

2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene (PubChem CID 100958719) has the molecular formula C25H26O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene
PubChem CID100958719
Molecular FormulaC25H26O2S2
Molecular Weight422.62 g/mol
Exact Mass422.14
IUPAC Name2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1cccc(OC)c1OCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C25H26O2S2/c1-3-11-20-12-10-17-23(26-2)25(20)27-19-18-24(28-21-13-6-4-7-14-21)29-22-15-8-5-9-16-22/h3-17,24H,18-19H2,1-2H3/b11-3+
InChIKeySTIMYFJRGJYWRP-QDEBKDIKSA-N
XLogP7.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(Bis(phenylthio)methyl)-1,3-benzodioxole
CID 237752
1,2-Dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
CID 3697241
Benzene, 1-((2-(4-(ethylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067203
1,2-dimethoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 70697234
2-[[2-[2-(3-Methoxyphenyl)ethyl]phenoxy]methyl]thiophene
CID 90655459
2-(3-Benzyloxy-4-methoxy-phenyl)-(1,3)dithiane
CID 3684854
2-(4-Benzyloxy-3-methoxy-phenyl)-(1,3)dithiane
CID 5079566
4-Methoxy-14-phenylsulfanyl-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 388339
4-(2-Dodecylsulfanylethyl)-1,2-bis[(4-methoxyphenyl)methoxy]benzene
CID 134136039
4-(2-Dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
CID 134152980
6-(1,3-Dithian-2-yl)-2-phenyl-2,3-dihydro-1,4-benzodioxine
CID 171346819
6-(1,3-Dithiepan-2-yl)-2-phenyl-2,3-dihydro-1,4-benzodioxine
CID 171354093

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene?
The IUPAC name of 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene (CID 100958719) is 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene is C/C=C/c1cccc(OC)c1OCCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene?
The InChIKey is STIMYFJRGJYWRP-QDEBKDIKSA-N. The full InChI is InChI=1S/C25H26O2S2/c1-3-11-20-12-10-17-23(26-2)25(20)27-19-18-24(28-21-13-6-4-7-14-21)29-22-15-8-5-9-16-22/h3-17,24H,18-19H2,1-2H3/b11-3+.
What are the key properties of 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene?
2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene has a molecular weight of 422.62 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 100958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).