methyl 3-(3-hydroxythian-4-yl)propanoate

C9H16O3S — CID 105456712

IUPACmethyl 3-(3-hydroxythian-4-yl)propanoate
SMILESCOC(=O)CCC1CCSCC1O
InChIInChI=1S/C9H16O3S/c1-12-9(11)3-2-7-4-5-13-6-8(7)10/h7-8,10H,2-6H2,1H3
InChIKeyPFEVNGLCTPDZDR-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.05
Rot. Bonds3

About methyl 3-(3-hydroxythian-4-yl)propanoate

methyl 3-(3-hydroxythian-4-yl)propanoate (PubChem CID 105456712) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 3-(3-hydroxythian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxythian-4-yl)propanoate
PubChem CID105456712
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-(3-hydroxythian-4-yl)propanoate
SMILESCOC(=O)CCC1CCSCC1O
InChIInChI=1S/C9H16O3S/c1-12-9(11)3-2-7-4-5-13-6-8(7)10/h7-8,10H,2-6H2,1H3
InChIKeyPFEVNGLCTPDZDR-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
3-[2-(1-Hydroxyethyl)-1,3-dithian-2-yl]-4,4,4-trifluoro-2-methylbutyric acid methyl ester
CID 54517210
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
4,4,4-Trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoic acid
CID 23453509
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
5-Methoxy-2-(sulfanylmethyl)hexanoic acid
CID 18378020
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560382
5-Methoxy-3-methyl-4-methylsulfanylhexanoic acid
CID 137507224
Ethane;4-ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427722
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
ethyl 3-[(2S)-2-hydroxythiolan-3-yl]propanoate
CID 164069300

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxythian-4-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxythian-4-yl)propanoate (CID 105456712) is methyl 3-(3-hydroxythian-4-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxythian-4-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxythian-4-yl)propanoate is COC(=O)CCC1CCSCC1O.
What is the InChIKey of methyl 3-(3-hydroxythian-4-yl)propanoate?
The InChIKey is PFEVNGLCTPDZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-12-9(11)3-2-7-4-5-13-6-8(7)10/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 3-(3-hydroxythian-4-yl)propanoate?
methyl 3-(3-hydroxythian-4-yl)propanoate has a molecular weight of 204.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxythian-4-yl)propanoate is sourced from PubChem (CID 105456712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).