propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate

C15H28O2S2 — CID 57104579

IUPACpropan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
SMILESCCCC(=S)C(CCS)CCCCC(=O)OC(C)C
InChIInChI=1S/C15H28O2S2/c1-4-7-14(19)13(10-11-18)8-5-6-9-15(16)17-12(2)3/h12-13,18H,4-11H2,1-3H3
InChIKeyOYJDCYSUHPBKTL-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.60
Rot. Bonds11

About propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate

propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate (PubChem CID 57104579) has the molecular formula C15H28O2S2 and a molecular weight of 304.52 g/mol. Its IUPAC name is propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate.

Molecular Properties

Compound Namepropan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
PubChem CID57104579
Molecular FormulaC15H28O2S2
Molecular Weight304.52 g/mol
Exact Mass304.15
IUPAC Namepropan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
SMILESCCCC(=S)C(CCS)CCCCC(=O)OC(C)C
InChIInChI=1S/C15H28O2S2/c1-4-7-14(19)13(10-11-18)8-5-6-9-15(16)17-12(2)3/h12-13,18H,4-11H2,1-3H3
InChIKeyOYJDCYSUHPBKTL-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The IUPAC name of propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate (CID 57104579) is propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate.
What is the SMILES notation for propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The canonical SMILES for propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate is CCCC(=S)C(CCS)CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The InChIKey is OYJDCYSUHPBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S2/c1-4-7-14(19)13(10-11-18)8-5-6-9-15(16)17-12(2)3/h12-13,18H,4-11H2,1-3H3.
What are the key properties of propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate has a molecular weight of 304.52 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate is sourced from PubChem (CID 57104579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).