(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid

C9H16O3S — CID 159953153

IUPAC(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
SMILESC[C@H](CC(=O)O)[C@@H]1SCCO[C@H]1C
InChIInChI=1S/C9H16O3S/c1-6(5-8(10)11)9-7(2)12-3-4-13-9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyOCJIASCHDUXZRS-FJXKBIBVSA-N
MW204.29 g/mol
LogP1.62
Rot. Bonds3

About (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid

(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid (PubChem CID 159953153) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
PubChem CID159953153
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
SMILESC[C@H](CC(=O)O)[C@@H]1SCCO[C@H]1C
InChIInChI=1S/C9H16O3S/c1-6(5-8(10)11)9-7(2)12-3-4-13-9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyOCJIASCHDUXZRS-FJXKBIBVSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
5-Methoxy-3-methyl-4-methylsulfanylhexanoic acid
CID 137507224
Ethane;4-ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427722
ethyl 3-[(2S)-2-hydroxythiolan-3-yl]propanoate
CID 164069300
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931
2-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid
CID 79899685

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid?
The IUPAC name of (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid (CID 159953153) is (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid is C[C@H](CC(=O)O)[C@@H]1SCCO[C@H]1C.
What is the InChIKey of (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid?
The InChIKey is OCJIASCHDUXZRS-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(5-8(10)11)9-7(2)12-3-4-13-9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7+,9+/m1/s1.
What are the key properties of (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid?
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid is sourced from PubChem (CID 159953153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).