3-[bis(phenylsulfanyl)methyl]-2-propyloxolane

C20H24OS2 — CID 135022363

IUPAC3-[bis(phenylsulfanyl)methyl]-2-propyloxolane
SMILESCCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24OS2/c1-2-9-19-18(14-15-21-19)20(22-16-10-5-3-6-11-16)23-17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3
InChIKeyYNWBWJJAVAFTDV-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.10
Rot. Bonds7

About 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane

3-[bis(phenylsulfanyl)methyl]-2-propyloxolane (PubChem CID 135022363) has the molecular formula C20H24OS2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane.

Molecular Properties

Compound Name3-[bis(phenylsulfanyl)methyl]-2-propyloxolane
PubChem CID135022363
Molecular FormulaC20H24OS2
Molecular Weight344.54 g/mol
Exact Mass344.13
IUPAC Name3-[bis(phenylsulfanyl)methyl]-2-propyloxolane
SMILESCCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24OS2/c1-2-9-19-18(14-15-21-19)20(22-16-10-5-3-6-11-16)23-17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3
InChIKeyYNWBWJJAVAFTDV-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
Endo,endo-2,5-bis(phenylsulfenyl)-9-oxabicyclo[4.2.1]nonane
CID 101937153
2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
CID 361780
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
2-Methyl-3-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 10538407
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
CID 11276103
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
3-[3,3-Bis(phenylsulfanyl)propoxy]propylbenzene
CID 11452225
(5S)-2,2-dibenzyl-5-methyl-1,3-oxathiolane
CID 12072425
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclohexyl)oxetane
CID 15314914

Frequently Asked Questions

What is the IUPAC name of 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane?
The IUPAC name of 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane (CID 135022363) is 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane.
What is the SMILES notation for 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane?
The canonical SMILES for 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane is CCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane?
The InChIKey is YNWBWJJAVAFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS2/c1-2-9-19-18(14-15-21-19)20(22-16-10-5-3-6-11-16)23-17-12-7-4-8-13-17/h3-8,10-13,18-20H,2,9,14-15H2,1H3.
What are the key properties of 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane?
3-[bis(phenylsulfanyl)methyl]-2-propyloxolane has a molecular weight of 344.54 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(phenylsulfanyl)methyl]-2-propyloxolane is sourced from PubChem (CID 135022363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).