2-methylhexane-1-sulfinate

C7H15O2S- — CID 57056486

IUPAC2-methylhexane-1-sulfinate
SMILESCCCCC(C)CS(=O)[O-]
InChIInChI=1S/C7H16O2S/c1-3-4-5-7(2)6-10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyTUUUCCVAMCFBFA-UHFFFAOYSA-M
MW163.26 g/mol
LogP1.69
Rot. Bonds5

About 2-methylhexane-1-sulfinate

2-methylhexane-1-sulfinate (PubChem CID 57056486) has the molecular formula C7H15O2S- and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-methylhexane-1-sulfinate.

Molecular Properties

Compound Name2-methylhexane-1-sulfinate
PubChem CID57056486
Molecular FormulaC7H15O2S-
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name2-methylhexane-1-sulfinate
SMILESCCCCC(C)CS(=O)[O-]
InChIInChI=1S/C7H16O2S/c1-3-4-5-7(2)6-10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1
InChIKeyTUUUCCVAMCFBFA-UHFFFAOYSA-M
XLogP1.69
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.69
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-methylicosane-1-sulfinate
CID 130296320
2-methyl-1-nitrohexane
CID 146882628
4-methyloctane-1-sulfinic acid
CID 174406360
3-methylheptane;oxotitanium
CID 174602327
2-methylhexyl nitrate
CID 14767741
heptane-2-sulfinate
CID 57081380
5,15-dimethylpentatriacontane
CID 6430641
5,17-dimethylnonacosane
CID 56936184
5,13,19-trimethylheptatriacontane
CID 172565409
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,11-dimethylheptacosane
CID 6430065

Frequently Asked Questions

What is the IUPAC name of 2-methylhexane-1-sulfinate?
The IUPAC name of 2-methylhexane-1-sulfinate (CID 57056486) is 2-methylhexane-1-sulfinate.
What is the SMILES notation for 2-methylhexane-1-sulfinate?
The canonical SMILES for 2-methylhexane-1-sulfinate is CCCCC(C)CS(=O)[O-].
What is the InChIKey of 2-methylhexane-1-sulfinate?
The InChIKey is TUUUCCVAMCFBFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O2S/c1-3-4-5-7(2)6-10(8)9/h7H,3-6H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 2-methylhexane-1-sulfinate?
2-methylhexane-1-sulfinate has a molecular weight of 163.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexane-1-sulfinate is sourced from PubChem (CID 57056486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).