S-(pentanoylsulfanylmethyl) pentanethioate

C11H20O2S2 — CID 139978714

IUPACS-(pentanoylsulfanylmethyl) pentanethioate
SMILESCCCCC(=O)SCSC(=O)CCCC
InChIInChI=1S/C11H20O2S2/c1-3-5-7-10(12)14-9-15-11(13)8-6-4-2/h3-9H2,1-2H3
InChIKeyZSEHVBLDVXZFRD-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.84
Rot. Bonds8

About S-(pentanoylsulfanylmethyl) pentanethioate

S-(pentanoylsulfanylmethyl) pentanethioate (PubChem CID 139978714) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is S-(pentanoylsulfanylmethyl) pentanethioate.

Molecular Properties

Compound NameS-(pentanoylsulfanylmethyl) pentanethioate
PubChem CID139978714
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC NameS-(pentanoylsulfanylmethyl) pentanethioate
SMILESCCCCC(=O)SCSC(=O)CCCC
InChIInChI=1S/C11H20O2S2/c1-3-5-7-10(12)14-9-15-11(13)8-6-4-2/h3-9H2,1-2H3
InChIKeyZSEHVBLDVXZFRD-UHFFFAOYSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-butyl nonanethioate
CID 10421399
S-octanoyl octanethioate
CID 12951368
S-butyl 6-bromohexanethioate
CID 11346169
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
S-[2-(methylamino)-2-oxoethyl] hexanethioate
CID 11557503
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
2-(hydroxymethylidene)hexanoic acid
CID 87593168
2-methylidenehexanoic acid;zinc
CID 174824467
S-methyl heptanethioate
CID 539067
pentanoic acid;stannane
CID 173249748
CID 159436476
CID 159436476
lanthanum;pentanoic acid
CID 88604988

Frequently Asked Questions

What is the IUPAC name of S-(pentanoylsulfanylmethyl) pentanethioate?
The IUPAC name of S-(pentanoylsulfanylmethyl) pentanethioate (CID 139978714) is S-(pentanoylsulfanylmethyl) pentanethioate.
What is the SMILES notation for S-(pentanoylsulfanylmethyl) pentanethioate?
The canonical SMILES for S-(pentanoylsulfanylmethyl) pentanethioate is CCCCC(=O)SCSC(=O)CCCC.
What is the InChIKey of S-(pentanoylsulfanylmethyl) pentanethioate?
The InChIKey is ZSEHVBLDVXZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-5-7-10(12)14-9-15-11(13)8-6-4-2/h3-9H2,1-2H3.
What are the key properties of S-(pentanoylsulfanylmethyl) pentanethioate?
S-(pentanoylsulfanylmethyl) pentanethioate has a molecular weight of 248.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(pentanoylsulfanylmethyl) pentanethioate is sourced from PubChem (CID 139978714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).