[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene

C18H20OS2 — CID 11483926

IUPAC[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene
SMILESC=C(C)CCOC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20OS2/c1-15(2)13-14-19-18(20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,18H,1,13-14H2,2H3
InChIKeyDVDJXKQQFQLQGB-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.84
Rot. Bonds8

About [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene

[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene (PubChem CID 11483926) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene
PubChem CID11483926
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Name[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene
SMILESC=C(C)CCOC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20OS2/c1-15(2)13-14-19-18(20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,18H,1,13-14H2,2H3
InChIKeyDVDJXKQQFQLQGB-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270
2-[2,2-Bis(phenylsulfanyl)ethyl]oxirane
CID 13776915
[Methoxy(phenylsulfanyl)methyl]sulfanylbenzene
CID 11139937
[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene
CID 11055703
2-[Bis(phenylsulfanyl)methoxy]ethyl-trimethylsilane
CID 11739547
(2-Methoxy-1-phenylsulfanylbut-3-enyl)sulfanylbenzene
CID 12308498
Dimethylketene diphenylmercaptal
CID 12517356
Bisphenylthiobutene
CID 12564732
1-Methoxybutylsulfanylbenzene
CID 12658871
2-Methoxy-1,3-bis(phenylsulfanyl)-propane
CID 12836419
[Cyclohexylidene(methoxy)methyl]sulfanylbenzene
CID 13183920
{[1-(Benzenesulfinyl)-3-methylbuta-1,2-dien-1-yl]sulfanyl}benzene
CID 13204041

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene?
The IUPAC name of [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene (CID 11483926) is [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene is C=C(C)CCOC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is DVDJXKQQFQLQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS2/c1-15(2)13-14-19-18(20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,18H,1,13-14H2,2H3.
What are the key properties of [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene?
[3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 316.49 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbut-3-enoxy(phenylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 11483926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).