1-S,8-S-diphenyl octanebis(thioate)

C20H22O2S2 — CID 587568

IUPAC1-S,8-S-diphenyl octanebis(thioate)
SMILESO=C(CCCCCCC(=O)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2S2/c21-19(23-17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)24-18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyQLWPMBJEBHYCQU-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.96
Rot. Bonds9

About 1-S,8-S-diphenyl octanebis(thioate)

1-S,8-S-diphenyl octanebis(thioate) (PubChem CID 587568) has the molecular formula C20H22O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-S,8-S-diphenyl octanebis(thioate).

Molecular Properties

Compound Name1-S,8-S-diphenyl octanebis(thioate)
PubChem CID587568
Molecular FormulaC20H22O2S2
Molecular Weight358.53 g/mol
Exact Mass358.11
IUPAC Name1-S,8-S-diphenyl octanebis(thioate)
SMILESO=C(CCCCCCC(=O)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2S2/c21-19(23-17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)24-18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyQLWPMBJEBHYCQU-UHFFFAOYSA-N
XLogP5.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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S-(4-chlorophenyl) decanethioate
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11-phenylsulfanylundecanoic acid
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1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
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S-phenyl 2-(2-chlorophenyl)ethanethioate
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CID 86227789
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
CID 162410967
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
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S-phenyl 3-(3-azidopropanoylamino)propanethioate
CID 71480875

Frequently Asked Questions

What is the IUPAC name of 1-S,8-S-diphenyl octanebis(thioate)?
The IUPAC name of 1-S,8-S-diphenyl octanebis(thioate) (CID 587568) is 1-S,8-S-diphenyl octanebis(thioate).
What is the SMILES notation for 1-S,8-S-diphenyl octanebis(thioate)?
The canonical SMILES for 1-S,8-S-diphenyl octanebis(thioate) is O=C(CCCCCCC(=O)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-S,8-S-diphenyl octanebis(thioate)?
The InChIKey is QLWPMBJEBHYCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S2/c21-19(23-17-11-5-3-6-12-17)15-9-1-2-10-16-20(22)24-18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of 1-S,8-S-diphenyl octanebis(thioate)?
1-S,8-S-diphenyl octanebis(thioate) has a molecular weight of 358.53 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,8-S-diphenyl octanebis(thioate) is sourced from PubChem (CID 587568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).