hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate

C9H18O3S5 — CID 58670786

IUPAChydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCSCSCSCCC(=O)OCSCSCO
InChIInChI=1S/C9H18O3S5/c1-13-6-17-7-14-3-2-9(11)12-5-16-8-15-4-10/h10H,2-8H2,1H3
InChIKeyCWLCAGDFUGIVBV-UHFFFAOYSA-N
MW334.58 g/mol
LogP3.00
Rot. Bonds12

About hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate

hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate (PubChem CID 58670786) has the molecular formula C9H18O3S5 and a molecular weight of 334.58 g/mol. Its IUPAC name is hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate
PubChem CID58670786
Molecular FormulaC9H18O3S5
Molecular Weight334.58 g/mol
Exact Mass333.99
IUPAC Namehydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCSCSCSCCC(=O)OCSCSCO
InChIInChI=1S/C9H18O3S5/c1-13-6-17-7-14-3-2-9(11)12-5-16-8-15-4-10/h10H,2-8H2,1H3
InChIKeyCWLCAGDFUGIVBV-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.58
LogP ≤ 53.00
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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Related Compounds

methylsulfanylmethylsulfanylmethylsulfanylmethyl 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488323
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
CID 58670640
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 59488181
2-[2-[3-[[3-(hydroxymethylsulfanylmethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-[3-(hydroxymethylsulfanylmethylperoxy)propylsulfanylmethylsulfanyl]propanoate
CID 58670599
methylsulfanylmethylsulfanylmethanol
CID 20609774
2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58671338
2-[2-[2-[[2-(3-hydroxypropanoyloxymethylsulfanylmethylsulfanylmethylsulfanyl)acetyl]oxymethylsulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-hydroxypropanoate
CID 59488361
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
CID 58671153
3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58670967
2-[2-[2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetate
CID 59488250
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 58670968
2-(2-propylperoxyethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 59488288

Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate (CID 58670786) is hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate is CSCSCSCCC(=O)OCSCSCO.
What is the InChIKey of hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The InChIKey is CWLCAGDFUGIVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S5/c1-13-6-17-7-14-3-2-9(11)12-5-16-8-15-4-10/h10H,2-8H2,1H3.
What are the key properties of hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate has a molecular weight of 334.58 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 58670786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).