ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate

C8H16O3S — CID 11521229

IUPACethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)CCO
InChIInChI=1S/C8H16O3S/c1-3-11-8(10)6-12-7(2)4-5-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyHFWQHJBLXTZERC-SSDOTTSWSA-N
MW192.28 g/mol
LogP1.05
Rot. Bonds6

About ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate

ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate (PubChem CID 11521229) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
PubChem CID11521229
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Nameethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)CCO
InChIInChI=1S/C8H16O3S/c1-3-11-8(10)6-12-7(2)4-5-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyHFWQHJBLXTZERC-SSDOTTSWSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Ethyl 3-(ethylthio)butyrate
CID 3021670
3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-
CID 61965644
3-(Butylsulfanyl)propyl acetate
CID 252566
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
2-Butylthioethyl acetate
CID 14343747
Methyl 2-((3-hydroxypropyl)thio)acetate
CID 14792211
Butyl 2-(3-fluoropropylsulfanyl)acetate
CID 87340177
Butyl 2-(4-fluorobutylsulfanyl)acetate
CID 123732041
2,4-Bis(acetylsulfanyl)butyl acetate
CID 474222
2,3-Bis(acetylsulfanyl)butyl acetate
CID 474226
3-[2-[2-(2-Carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid
CID 13163510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate (CID 11521229) is ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate is CCOC(=O)CS[C@H](C)CCO.
What is the InChIKey of ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate?
The InChIKey is HFWQHJBLXTZERC-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-11-8(10)6-12-7(2)4-5-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate?
ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate has a molecular weight of 192.28 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate is sourced from PubChem (CID 11521229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).