dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene

C11H12OS3 — CID 175445582

IUPACdithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene
SMILESCC=Cc1ccc(OC)cc1.S=C1SS1
InChIInChI=1S/C10H12O.CS3/c1-3-4-9-5-7-10(11-2)8-6-9;2-1-3-4-1/h3-8H,1-2H3;
InChIKeyZMSNEVCPNDEVIZ-UHFFFAOYSA-N
MW256.42 g/mol
LogP4.39
Rot. Bonds2

About dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene

dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene (PubChem CID 175445582) has the molecular formula C11H12OS3 and a molecular weight of 256.42 g/mol. Its IUPAC name is dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene.

Molecular Properties

Compound Namedithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene
PubChem CID175445582
Molecular FormulaC11H12OS3
Molecular Weight256.42 g/mol
Exact Mass256.01
IUPAC Namedithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene
SMILESCC=Cc1ccc(OC)cc1.S=C1SS1
InChIInChI=1S/C10H12O.CS3/c1-3-4-9-5-7-10(11-2)8-6-9;2-1-3-4-1/h3-8H,1-2H3;
InChIKeyZMSNEVCPNDEVIZ-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-prop-1-enylbenzene
CID 67322568
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
CID 135078844
CID 135078844
1H-indole;1-methoxy-4-prop-1-enylbenzene
CID 67195673
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145014279
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
trimethyl-(4-prop-1-enylphenoxy)silane
CID 141363385

Frequently Asked Questions

What is the IUPAC name of dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene?
The IUPAC name of dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene (CID 175445582) is dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene.
What is the SMILES notation for dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene?
The canonical SMILES for dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene is CC=Cc1ccc(OC)cc1.S=C1SS1.
What is the InChIKey of dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene?
The InChIKey is ZMSNEVCPNDEVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.CS3/c1-3-4-9-5-7-10(11-2)8-6-9;2-1-3-4-1/h3-8H,1-2H3;.
What are the key properties of dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene?
dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene has a molecular weight of 256.42 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiirane-3-thione;1-methoxy-4-prop-1-enylbenzene is sourced from PubChem (CID 175445582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).