2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate

C8H14O4S3 — CID 87403083

IUPAC2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
SMILESO=C(OCCS)C(O)CC(=S)OCCS
InChIInChI=1S/C8H14O4S3/c9-6(8(10)12-2-4-14)5-7(15)11-1-3-13/h6,9,13-14H,1-5H2
InChIKeyMYXANPDNWDAQRZ-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.48
Rot. Bonds7

About 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate

2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate (PubChem CID 87403083) has the molecular formula C8H14O4S3 and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Name2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
PubChem CID87403083
Molecular FormulaC8H14O4S3
Molecular Weight270.40 g/mol
Exact Mass270.01
IUPAC Name2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
SMILESO=C(OCCS)C(O)CC(=S)OCCS
InChIInChI=1S/C8H14O4S3/c9-6(8(10)12-2-4-14)5-7(15)11-1-3-13/h6,9,13-14H,1-5H2
InChIKeyMYXANPDNWDAQRZ-UHFFFAOYSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836
2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
CID 88605709
4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
CID 19891098
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
2-(2-sulfanylethoxy)ethyl 2-methylpropanoate
CID 121415381
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
bis[(3S)-3-aminobutyl] 2-hydroxybutanedioate
CID 175257594
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
CID 175808043
CID 175808043
4-hydroxybutyl 2,3-dihydroxypropanoate
CID 141224989
2-methoxyethyl 3-amino-2-hydroxypropanoate
CID 66165602

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate?
The IUPAC name of 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate (CID 87403083) is 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate.
What is the SMILES notation for 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate?
The canonical SMILES for 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate is O=C(OCCS)C(O)CC(=S)OCCS.
What is the InChIKey of 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate?
The InChIKey is MYXANPDNWDAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S3/c9-6(8(10)12-2-4-14)5-7(15)11-1-3-13/h6,9,13-14H,1-5H2.
What are the key properties of 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate?
2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate has a molecular weight of 270.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate is sourced from PubChem (CID 87403083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).