O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate

C10H18O3S4 — CID 134989256

IUPACO-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCCCOCCCOC(=S)SC
InChIInChI=1S/C10H18O3S4/c1-16-9(14)12-7-3-5-11-6-4-8-13-10(15)17-2/h3-8H2,1-2H3
InChIKeyPEZAMVSUIIWMRC-UHFFFAOYSA-N
MW314.52 g/mol
LogP3.11
Rot. Bonds8

About O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate

O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate (PubChem CID 134989256) has the molecular formula C10H18O3S4 and a molecular weight of 314.52 g/mol. Its IUPAC name is O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate
PubChem CID134989256
Molecular FormulaC10H18O3S4
Molecular Weight314.52 g/mol
Exact Mass314.01
IUPAC NameO-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCCCOCCCOC(=S)SC
InChIInChI=1S/C10H18O3S4/c1-16-9(14)12-7-3-5-11-6-4-8-13-10(15)17-2/h3-8H2,1-2H3
InChIKeyPEZAMVSUIIWMRC-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate?
The IUPAC name of O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate (CID 134989256) is O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate is CSC(=S)OCCCOCCCOC(=S)SC.
What is the InChIKey of O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate?
The InChIKey is PEZAMVSUIIWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S4/c1-16-9(14)12-7-3-5-11-6-4-8-13-10(15)17-2/h3-8H2,1-2H3.
What are the key properties of O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate?
O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate has a molecular weight of 314.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(3-methylsulfanylcarbothioyloxypropoxy)propyl] methylsulfanylmethanethioate is sourced from PubChem (CID 134989256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).