2,4,5-trimethylhexane-2-sulfinate

C9H19O2S- — CID 170263481

IUPAC2,4,5-trimethylhexane-2-sulfinate
SMILESCC(C)C(C)CC(C)(C)S(=O)[O-]
InChIInChI=1S/C9H20O2S/c1-7(2)8(3)6-9(4,5)12(10)11/h7-8H,6H2,1-5H3,(H,10,11)/p-1
InChIKeyUPGCEKZXKSTKIK-UHFFFAOYSA-M
MW191.32 g/mol
LogP2.33
Rot. Bonds4

About 2,4,5-trimethylhexane-2-sulfinate

2,4,5-trimethylhexane-2-sulfinate (PubChem CID 170263481) has the molecular formula C9H19O2S- and a molecular weight of 191.32 g/mol. Its IUPAC name is 2,4,5-trimethylhexane-2-sulfinate.

Molecular Properties

Compound Name2,4,5-trimethylhexane-2-sulfinate
PubChem CID170263481
Molecular FormulaC9H19O2S-
Molecular Weight191.32 g/mol
Exact Mass191.11
IUPAC Name2,4,5-trimethylhexane-2-sulfinate
SMILESCC(C)C(C)CC(C)(C)S(=O)[O-]
InChIInChI=1S/C9H20O2S/c1-7(2)8(3)6-9(4,5)12(10)11/h7-8H,6H2,1-5H3,(H,10,11)/p-1
InChIKeyUPGCEKZXKSTKIK-UHFFFAOYSA-M
XLogP2.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbutane-1-sulfinate
CID 57085502
4-amino-2-methylbutane-2-sulfinate;hydrochloride
CID 146503957
2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate
CID 175548955
2,4,5-trimethyl-2-sulfanyloxyhexane
CID 123823235
1,1-diaminoethanesulfinate
CID 90404877
5-ethyl-2,3,5,6,6-pentamethyloctane
CID 123388643
2,3,5,5,6,7-hexamethylnonane
CID 91311352
sodium 1,1-difluoroethanesulfinate
CID 117065045
2-(2,3-dimethylbutyl)-4,5-dimethylhexane-1,2-diamine
CID 126685858
3-ethyl-2,2-dimethylpentane-3-sulfinate
CID 57421679
CID 174084849
CID 174084849
(3R)-5,5-difluoro-2,3-dimethylheptane
CID 118133528

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethylhexane-2-sulfinate?
The IUPAC name of 2,4,5-trimethylhexane-2-sulfinate (CID 170263481) is 2,4,5-trimethylhexane-2-sulfinate.
What is the SMILES notation for 2,4,5-trimethylhexane-2-sulfinate?
The canonical SMILES for 2,4,5-trimethylhexane-2-sulfinate is CC(C)C(C)CC(C)(C)S(=O)[O-].
What is the InChIKey of 2,4,5-trimethylhexane-2-sulfinate?
The InChIKey is UPGCEKZXKSTKIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O2S/c1-7(2)8(3)6-9(4,5)12(10)11/h7-8H,6H2,1-5H3,(H,10,11)/p-1.
What are the key properties of 2,4,5-trimethylhexane-2-sulfinate?
2,4,5-trimethylhexane-2-sulfinate has a molecular weight of 191.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylhexane-2-sulfinate is sourced from PubChem (CID 170263481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).