S-(2-ethylhexyl) 2-hydroxyethanethioate

C10H20O2S — CID 57180987

IUPACS-(2-ethylhexyl) 2-hydroxyethanethioate
SMILESCCCCC(CC)CSC(=O)CO
InChIInChI=1S/C10H20O2S/c1-3-5-6-9(4-2)8-13-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyUACPVTWPXPENNV-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.45
Rot. Bonds7

About S-(2-ethylhexyl) 2-hydroxyethanethioate

S-(2-ethylhexyl) 2-hydroxyethanethioate (PubChem CID 57180987) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is S-(2-ethylhexyl) 2-hydroxyethanethioate.

Molecular Properties

Compound NameS-(2-ethylhexyl) 2-hydroxyethanethioate
PubChem CID57180987
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC NameS-(2-ethylhexyl) 2-hydroxyethanethioate
SMILESCCCCC(CC)CSC(=O)CO
InChIInChI=1S/C10H20O2S/c1-3-5-6-9(4-2)8-13-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyUACPVTWPXPENNV-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(2-ethylhexylsulfanyl)but-2-enedinitrile
CID 123201122
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
2-ethylhexyl N-methylethanimidothioate
CID 155392215
2-ethylhexyl carbamodithioate;iron
CID 161170944
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
antimony(3+);tris(2-(2-ethylhexylsulfanyl)acetate)
CID 173393859
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
3-(heptan-3-ylsulfanylmethyl)heptane
CID 134593171
tris(2-(2-ethylhexylsulfanyl)acetate);methyltin(3+)
CID 161099104
2-ethylhexan-1-ol;hydron
CID 175010288
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;iron
CID 22477032

Frequently Asked Questions

What is the IUPAC name of S-(2-ethylhexyl) 2-hydroxyethanethioate?
The IUPAC name of S-(2-ethylhexyl) 2-hydroxyethanethioate (CID 57180987) is S-(2-ethylhexyl) 2-hydroxyethanethioate.
What is the SMILES notation for S-(2-ethylhexyl) 2-hydroxyethanethioate?
The canonical SMILES for S-(2-ethylhexyl) 2-hydroxyethanethioate is CCCCC(CC)CSC(=O)CO.
What is the InChIKey of S-(2-ethylhexyl) 2-hydroxyethanethioate?
The InChIKey is UACPVTWPXPENNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)8-13-10(12)7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of S-(2-ethylhexyl) 2-hydroxyethanethioate?
S-(2-ethylhexyl) 2-hydroxyethanethioate has a molecular weight of 204.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylhexyl) 2-hydroxyethanethioate is sourced from PubChem (CID 57180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).