propyl 2-butylsulfanylcarbothioylsulfanylpropanoate

C11H20O2S3 — CID 118200580

IUPACpropyl 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)OCCC
InChIInChI=1S/C11H20O2S3/c1-4-6-8-15-11(14)16-9(3)10(12)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyRAWVQQURCPEKSU-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.88
Rot. Bonds7

About propyl 2-butylsulfanylcarbothioylsulfanylpropanoate

propyl 2-butylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 118200580) has the molecular formula C11H20O2S3 and a molecular weight of 280.48 g/mol. Its IUPAC name is propyl 2-butylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-butylsulfanylcarbothioylsulfanylpropanoate
PubChem CID118200580
Molecular FormulaC11H20O2S3
Molecular Weight280.48 g/mol
Exact Mass280.06
IUPAC Namepropyl 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)OCCC
InChIInChI=1S/C11H20O2S3/c1-4-6-8-15-11(14)16-9(3)10(12)13-7-5-2/h9H,4-8H2,1-3H3
InChIKeyRAWVQQURCPEKSU-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of propyl 2-butylsulfanylcarbothioylsulfanylpropanoate (CID 118200580) is propyl 2-butylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for propyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for propyl 2-butylsulfanylcarbothioylsulfanylpropanoate is CCCCSC(=S)SC(C)C(=O)OCCC.
What is the InChIKey of propyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is RAWVQQURCPEKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S3/c1-4-6-8-15-11(14)16-9(3)10(12)13-7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of propyl 2-butylsulfanylcarbothioylsulfanylpropanoate?
propyl 2-butylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 280.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-butylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 118200580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).