diethyl 2-butylsulfanylcarbothioylhexanedioate

C15H26O4S2 — CID 10958587

IUPACdiethyl 2-butylsulfanylcarbothioylhexanedioate
SMILESCCCCSC(=S)C(CCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4S2/c1-4-7-11-21-15(20)12(14(17)19-6-3)9-8-10-13(16)18-5-2/h12H,4-11H2,1-3H3
InChIKeyZWYABYMXRYWKOS-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.76
Rot. Bonds11

About diethyl 2-butylsulfanylcarbothioylhexanedioate

diethyl 2-butylsulfanylcarbothioylhexanedioate (PubChem CID 10958587) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is diethyl 2-butylsulfanylcarbothioylhexanedioate.

Molecular Properties

Compound Namediethyl 2-butylsulfanylcarbothioylhexanedioate
PubChem CID10958587
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Namediethyl 2-butylsulfanylcarbothioylhexanedioate
SMILESCCCCSC(=S)C(CCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4S2/c1-4-7-11-21-15(20)12(14(17)19-6-3)9-8-10-13(16)18-5-2/h12H,4-11H2,1-3H3
InChIKeyZWYABYMXRYWKOS-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 2-butylsulfanylcarbothioylhexanedioate?
The IUPAC name of diethyl 2-butylsulfanylcarbothioylhexanedioate (CID 10958587) is diethyl 2-butylsulfanylcarbothioylhexanedioate.
What is the SMILES notation for diethyl 2-butylsulfanylcarbothioylhexanedioate?
The canonical SMILES for diethyl 2-butylsulfanylcarbothioylhexanedioate is CCCCSC(=S)C(CCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butylsulfanylcarbothioylhexanedioate?
The InChIKey is ZWYABYMXRYWKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-4-7-11-21-15(20)12(14(17)19-6-3)9-8-10-13(16)18-5-2/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 2-butylsulfanylcarbothioylhexanedioate?
diethyl 2-butylsulfanylcarbothioylhexanedioate has a molecular weight of 334.50 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butylsulfanylcarbothioylhexanedioate is sourced from PubChem (CID 10958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).