hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate

C8H16O3S5 — CID 58670544

IUPAChydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCC(=O)OCSCSCO
InChIInChI=1S/C8H16O3S5/c1-12-5-16-6-13-2-8(10)11-4-15-7-14-3-9/h9H,2-7H2,1H3
InChIKeyXCYSRIHQBRBRTA-UHFFFAOYSA-N
MW320.55 g/mol
LogP2.61
Rot. Bonds11

About hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate

hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate (PubChem CID 58670544) has the molecular formula C8H16O3S5 and a molecular weight of 320.55 g/mol. Its IUPAC name is hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
PubChem CID58670544
Molecular FormulaC8H16O3S5
Molecular Weight320.55 g/mol
Exact Mass319.97
IUPAC Namehydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
SMILESCSCSCSCC(=O)OCSCSCO
InChIInChI=1S/C8H16O3S5/c1-12-5-16-6-13-2-8(10)11-4-15-7-14-3-9/h9H,2-7H2,1H3
InChIKeyXCYSRIHQBRBRTA-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate (CID 58670544) is hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate.
What is the SMILES notation for hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The canonical SMILES for hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate is CSCSCSCC(=O)OCSCSCO.
What is the InChIKey of hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
The InChIKey is XCYSRIHQBRBRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S5/c1-12-5-16-6-13-2-8(10)11-4-15-7-14-3-9/h9H,2-7H2,1H3.
What are the key properties of hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate?
hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate has a molecular weight of 320.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate is sourced from PubChem (CID 58670544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).