3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one

C9H16O3S2 — CID 101056805

IUPAC3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one
SMILESCSC(SC)C(O)C1CCCOC1=O
InChIInChI=1S/C9H16O3S2/c1-13-9(14-2)7(10)6-4-3-5-12-8(6)11/h6-7,9-10H,3-5H2,1-2H3
InChIKeyGFGGANPRYXAUNY-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.35
Rot. Bonds4

About 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one

3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one (PubChem CID 101056805) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one.

Molecular Properties

Compound Name3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one
PubChem CID101056805
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one
SMILESCSC(SC)C(O)C1CCCOC1=O
InChIInChI=1S/C9H16O3S2/c1-13-9(14-2)7(10)6-4-3-5-12-8(6)11/h6-7,9-10H,3-5H2,1-2H3
InChIKeyGFGGANPRYXAUNY-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-Methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894627
[2,2-Bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894709
(3S)-3-[(1R)-2-butoxy-1-hydroxyethyl]-3-methylsulfanyloxan-2-one
CID 117622527
6-[(Methyldisulfanyl)methyl]oxane-3-carboxylic acid
CID 134423785
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate
CID 12013214
Ethyl 2-ethyl-3-hydroxy-5-methylsulfanylpentanoate
CID 62393324
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
CID 102304741
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
CID 102304743
Methyl 3-(3-hydroxythian-4-yl)propanoate
CID 105456712
methyl 3-[(3S,4S)-3-hydroxythian-4-yl]propanoate
CID 105530514
methyl 3-[(3R,4S)-3-hydroxythian-4-yl]propanoate
CID 105530887

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one?
The IUPAC name of 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one (CID 101056805) is 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one.
What is the SMILES notation for 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one?
The canonical SMILES for 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one is CSC(SC)C(O)C1CCCOC1=O.
What is the InChIKey of 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one?
The InChIKey is GFGGANPRYXAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-13-9(14-2)7(10)6-4-3-5-12-8(6)11/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one?
3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one has a molecular weight of 236.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]oxan-2-one is sourced from PubChem (CID 101056805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).