2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate

C5H8O4S3 — CID 141033037

IUPAC2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate
SMILESO=C(OC(=S)C(O)CO)C(S)S
InChIInChI=1S/C5H8O4S3/c6-1-2(7)4(10)9-3(8)5(11)12/h2,5-7,11-12H,1H2
InChIKeyAKSQVVIAGNUUPZ-UHFFFAOYSA-N
MW228.32 g/mol
LogP-0.60
Rot. Bonds3

About 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate

2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate (PubChem CID 141033037) has the molecular formula C5H8O4S3 and a molecular weight of 228.32 g/mol. Its IUPAC name is 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Name2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate
PubChem CID141033037
Molecular FormulaC5H8O4S3
Molecular Weight228.32 g/mol
Exact Mass227.96
IUPAC Name2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate
SMILESO=C(OC(=S)C(O)CO)C(S)S
InChIInChI=1S/C5H8O4S3/c6-1-2(7)4(10)9-3(8)5(11)12/h2,5-7,11-12H,1H2
InChIKeyAKSQVVIAGNUUPZ-UHFFFAOYSA-N
XLogP-0.60
TPSA66.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethanethioyl 2,3-dihydroxypropanoate
CID 141091058
2,3-dihydroxypropanethioyl 4-hydroxybenzoate
CID 175446676
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
(2-aminoacetyl) 2,3-dihydroxypropanoate
CID 163363613
(4S)-1,2,4,5-tetrahydroxypentan-3-one
CID 54455604
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
bis(2,3-dihydroxypropanoyloxy)gallanyl 2,3-dihydroxypropanoate
CID 155673324
(1-cyano-2-hydroxyethyl) 2,2-bis(sulfanyl)acetate
CID 88739377
O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
CID 19756005
4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid
CID 21248660
2,3-dihydroxypropanoic acid
CID 175601105
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate?
The IUPAC name of 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate (CID 141033037) is 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate?
The canonical SMILES for 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate is O=C(OC(=S)C(O)CO)C(S)S.
What is the InChIKey of 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate?
The InChIKey is AKSQVVIAGNUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S3/c6-1-2(7)4(10)9-3(8)5(11)12/h2,5-7,11-12H,1H2.
What are the key properties of 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate?
2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate has a molecular weight of 228.32 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 141033037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).