methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate

C7H12O3S2 — CID 15161677

IUPACmethyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)C1SCCS1
InChIInChI=1S/C7H12O3S2/c1-10-6(9)4-5(8)7-11-2-3-12-7/h5,7-8H,2-4H2,1H3/t5-/m0/s1
InChIKeyKUSDGEVVZAUMMF-YFKPBYRVSA-N
MW208.30 g/mol
LogP0.72
Rot. Bonds3

About methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate

methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate (PubChem CID 15161677) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
PubChem CID15161677
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Namemethyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)C1SCCS1
InChIInChI=1S/C7H12O3S2/c1-10-6(9)4-5(8)7-11-2-3-12-7/h5,7-8H,2-4H2,1H3/t5-/m0/s1
InChIKeyKUSDGEVVZAUMMF-YFKPBYRVSA-N
XLogP0.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-3-Hydroxytetrahydrothiophene-2-carboxylic acid
CID 9543414
4-Acetylthio-3-hydroxybutanoic acid
CID 89709405
ethyl 2-[(1R)-1-hydroxyethyl]-1,3-dithiolane-2-carboxylate
CID 134986073
4-t-Butylthio-3-hydroxybutyric acid, methyl ester
CID 545420
Butanoic acid, 3-hydroxy-2-(methylthio)-, ethyl ester
CID 584136
3-Hydroxy-4-methoxycarbonyltetrahydrothiophene
CID 11457861
methyl (3R,4R)-4-hydroxythiolane-3-carboxylate
CID 13523909
Methyl 3-hydroxythiolane-2-carboxylate
CID 18952873
4-Ethoxythiolane-3-carboxylic acid
CID 18952905
3-Methoxythiolane-2-carboxylic acid
CID 18952947
Ethyl 3-hydroxythiolane-2-carboxylate
CID 18952957
Propan-2-yl 3-hydroxythiolane-2-carboxylate
CID 18953004

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate (CID 15161677) is methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate is COC(=O)C[C@H](O)C1SCCS1.
What is the InChIKey of methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate?
The InChIKey is KUSDGEVVZAUMMF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-10-6(9)4-5(8)7-11-2-3-12-7/h5,7-8H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate?
methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate has a molecular weight of 208.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,3-dithiolan-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 15161677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).