methyl 3-hydroxy-2-(thian-4-yl)butanoate

C10H18O3S — CID 118175840

IUPACmethyl 3-hydroxy-2-(thian-4-yl)butanoate
SMILESCOC(=O)C(C(C)O)C1CCSCC1
InChIInChI=1S/C10H18O3S/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3
InChIKeyVAUBNAHCAJTTMN-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.30
Rot. Bonds3

About methyl 3-hydroxy-2-(thian-4-yl)butanoate

methyl 3-hydroxy-2-(thian-4-yl)butanoate (PubChem CID 118175840) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(thian-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(thian-4-yl)butanoate
PubChem CID118175840
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-hydroxy-2-(thian-4-yl)butanoate
SMILESCOC(=O)C(C(C)O)C1CCSCC1
InChIInChI=1S/C10H18O3S/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3
InChIKeyVAUBNAHCAJTTMN-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The IUPAC name of methyl 3-hydroxy-2-(thian-4-yl)butanoate (CID 118175840) is methyl 3-hydroxy-2-(thian-4-yl)butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The canonical SMILES for methyl 3-hydroxy-2-(thian-4-yl)butanoate is COC(=O)C(C(C)O)C1CCSCC1.
What is the InChIKey of methyl 3-hydroxy-2-(thian-4-yl)butanoate?
The InChIKey is VAUBNAHCAJTTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-7(11)9(10(12)13-2)8-3-5-14-6-4-8/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-(thian-4-yl)butanoate?
methyl 3-hydroxy-2-(thian-4-yl)butanoate has a molecular weight of 218.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(thian-4-yl)butanoate is sourced from PubChem (CID 118175840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).