S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate

C13H26O3S7 — CID 58670781

IUPACS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
SMILESCCS(=O)CCCSCSCSCCC(=O)SCSCSCO
InChIInChI=1S/C13H26O3S7/c1-2-23(16)7-3-5-17-9-20-10-18-6-4-13(15)22-12-21-11-19-8-14/h14H,2-12H2,1H3
InChIKeyVFBUVXLMWCGQIO-UHFFFAOYSA-N
MW454.82 g/mol
LogP4.24
Rot. Bonds17

About S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate (PubChem CID 58670781) has the molecular formula C13H26O3S7 and a molecular weight of 454.82 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate.

Molecular Properties

Compound NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
PubChem CID58670781
Molecular FormulaC13H26O3S7
Molecular Weight454.82 g/mol
Exact Mass453.99
IUPAC NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
SMILESCCS(=O)CCCSCSCSCCC(=O)SCSCSCO
InChIInChI=1S/C13H26O3S7/c1-2-23(16)7-3-5-17-9-20-10-18-6-4-13(15)22-12-21-11-19-8-14/h14H,2-12H2,1H3
InChIKeyVFBUVXLMWCGQIO-UHFFFAOYSA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate?
The IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate (CID 58670781) is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate.
What is the SMILES notation for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate?
The canonical SMILES for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate is CCS(=O)CCCSCSCSCCC(=O)SCSCSCO.
What is the InChIKey of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate?
The InChIKey is VFBUVXLMWCGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S7/c1-2-23(16)7-3-5-17-9-20-10-18-6-4-13(15)22-12-21-11-19-8-14/h14H,2-12H2,1H3.
What are the key properties of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate?
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate has a molecular weight of 454.82 g/mol, XLogP of 4.24, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate is sourced from PubChem (CID 58670781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).