S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate

C35H58O4S4 — CID 59745397

IUPACS-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
SMILESCSC1CC2C3CC(OCCCSCCCOCCCSCCCOC4CC5CC4C4CC(SC(C)=O)CC54)C(C3)C2C1
InChIInChI=1S/C35H58O4S4/c1-23(36)43-27-21-29-25-16-33(31(29)22-27)35(18-25)39-10-6-14-42-12-4-8-37-7-3-11-41-13-5-9-38-34-17-24-15-32(34)30-20-26(40-2)19-28(24)30/h24-35H,3-22H2,1-2H3
InChIKeyAHVRPWTUXQVHFE-UHFFFAOYSA-N
MW671.11 g/mol
LogP8.31
Rot. Bonds20

About S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate

S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate (PubChem CID 59745397) has the molecular formula C35H58O4S4 and a molecular weight of 671.11 g/mol. Its IUPAC name is S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate.

Molecular Properties

Compound NameS-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
PubChem CID59745397
Molecular FormulaC35H58O4S4
Molecular Weight671.11 g/mol
Exact Mass670.32
IUPAC NameS-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
SMILESCSC1CC2C3CC(OCCCSCCCOCCCSCCCOC4CC5CC4C4CC(SC(C)=O)CC54)C(C3)C2C1
InChIInChI=1S/C35H58O4S4/c1-23(36)43-27-21-29-25-16-33(31(29)22-27)35(18-25)39-10-6-14-42-12-4-8-37-7-3-11-41-13-5-9-38-34-17-24-15-32(34)30-20-26(40-2)19-28(24)30/h24-35H,3-22H2,1-2H3
InChIKeyAHVRPWTUXQVHFE-UHFFFAOYSA-N
XLogP8.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The IUPAC name of S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate (CID 59745397) is S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate.
What is the SMILES notation for S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The canonical SMILES for S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate is CSC1CC2C3CC(OCCCSCCCOCCCSCCCOC4CC5CC4C4CC(SC(C)=O)CC54)C(C3)C2C1.
What is the InChIKey of S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The InChIKey is AHVRPWTUXQVHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O4S4/c1-23(36)43-27-21-29-25-16-33(31(29)22-27)35(18-25)39-10-6-14-42-12-4-8-37-7-3-11-41-13-5-9-38-34-17-24-15-32(34)30-20-26(40-2)19-28(24)30/h24-35H,3-22H2,1-2H3.
What are the key properties of S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate has a molecular weight of 671.11 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate is sourced from PubChem (CID 59745397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).