1-S,3-S-dibenzyl propanebis(thioate)

C17H16O2S2 — CID 12787090

IUPAC1-S,3-S-dibenzyl propanebis(thioate)
SMILESO=C(CC(=O)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H16O2S2/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDRXJLSKLEGPJQU-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.30
Rot. Bonds6

About 1-S,3-S-dibenzyl propanebis(thioate)

1-S,3-S-dibenzyl propanebis(thioate) (PubChem CID 12787090) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-S,3-S-dibenzyl propanebis(thioate).

Molecular Properties

Compound Name1-S,3-S-dibenzyl propanebis(thioate)
PubChem CID12787090
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name1-S,3-S-dibenzyl propanebis(thioate)
SMILESO=C(CC(=O)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C17H16O2S2/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDRXJLSKLEGPJQU-UHFFFAOYSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-S,3-S-dibenzyl propanebis(thioate)?
The IUPAC name of 1-S,3-S-dibenzyl propanebis(thioate) (CID 12787090) is 1-S,3-S-dibenzyl propanebis(thioate).
What is the SMILES notation for 1-S,3-S-dibenzyl propanebis(thioate)?
The canonical SMILES for 1-S,3-S-dibenzyl propanebis(thioate) is O=C(CC(=O)SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 1-S,3-S-dibenzyl propanebis(thioate)?
The InChIKey is DRXJLSKLEGPJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of 1-S,3-S-dibenzyl propanebis(thioate)?
1-S,3-S-dibenzyl propanebis(thioate) has a molecular weight of 316.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,3-S-dibenzyl propanebis(thioate) is sourced from PubChem (CID 12787090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).