4-ethyl-2-hydroxyhexane-1-sulfinate

C8H17O3S- — CID 23563906

IUPAC4-ethyl-2-hydroxyhexane-1-sulfinate
SMILESCCC(CC)CC(O)CS(=O)[O-]
InChIInChI=1S/C8H18O3S/c1-3-7(4-2)5-8(9)6-12(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyKZNYVYJNJVBGFX-UHFFFAOYSA-M
MW193.29 g/mol
LogP1.05
Rot. Bonds6

About 4-ethyl-2-hydroxyhexane-1-sulfinate

4-ethyl-2-hydroxyhexane-1-sulfinate (PubChem CID 23563906) has the molecular formula C8H17O3S- and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-ethyl-2-hydroxyhexane-1-sulfinate.

Molecular Properties

Compound Name4-ethyl-2-hydroxyhexane-1-sulfinate
PubChem CID23563906
Molecular FormulaC8H17O3S-
Molecular Weight193.29 g/mol
Exact Mass193.09
IUPAC Name4-ethyl-2-hydroxyhexane-1-sulfinate
SMILESCCC(CC)CC(O)CS(=O)[O-]
InChIInChI=1S/C8H18O3S/c1-3-7(4-2)5-8(9)6-12(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyKZNYVYJNJVBGFX-UHFFFAOYSA-M
XLogP1.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
CID 101237270
(2S,3R,4S)-1-tert-butylsulfinyl-3-methylhexane-2,4-diol
CID 101237272
6-Hydroxy-2-(1-hydroxyethyl)hexane-1-sulfonic acid
CID 57135069
7-Hydroxy-3-methyloctane-1-sulfinic acid
CID 87152574
4-Ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid
CID 87750692
5-Hydroxy-2-methylhexane-1-sulfonic acid
CID 88880954
2-Ethyl-4-hydroxypentane-1-sulfonic acid
CID 88880979
3-Hydroxy-5-methylheptane-1-sulfonamide
CID 88890803
(2S)-1-hydroxy-2,5-dimethylhexane-3-sulfinate
CID 89640878
2-Hydroxy-4-methylpentane-1-sulfinic acid
CID 121277804
2-(Hydroxymethyl)-2,4,4-trimethylhexane-1-sulfinate
CID 122627621
2-(1-Hydroxyethyl)-4-methylhexane-1-sulfinate
CID 122627625

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hydroxyhexane-1-sulfinate?
The IUPAC name of 4-ethyl-2-hydroxyhexane-1-sulfinate (CID 23563906) is 4-ethyl-2-hydroxyhexane-1-sulfinate.
What is the SMILES notation for 4-ethyl-2-hydroxyhexane-1-sulfinate?
The canonical SMILES for 4-ethyl-2-hydroxyhexane-1-sulfinate is CCC(CC)CC(O)CS(=O)[O-].
What is the InChIKey of 4-ethyl-2-hydroxyhexane-1-sulfinate?
The InChIKey is KZNYVYJNJVBGFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O3S/c1-3-7(4-2)5-8(9)6-12(10)11/h7-9H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 4-ethyl-2-hydroxyhexane-1-sulfinate?
4-ethyl-2-hydroxyhexane-1-sulfinate has a molecular weight of 193.29 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hydroxyhexane-1-sulfinate is sourced from PubChem (CID 23563906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).