4-methyloctane-1-sulfinic acid

C9H20O2S — CID 174406360

IUPAC4-methyloctane-1-sulfinic acid
SMILESCCCCC(C)CCCS(=O)O
InChIInChI=1S/C9H20O2S/c1-3-4-6-9(2)7-5-8-12(10)11/h9H,3-8H2,1-2H3,(H,10,11)
InChIKeyUYQABDWIXXRQFZ-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.81
Rot. Bonds7

About 4-methyloctane-1-sulfinic acid

4-methyloctane-1-sulfinic acid (PubChem CID 174406360) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 4-methyloctane-1-sulfinic acid.

Molecular Properties

Compound Name4-methyloctane-1-sulfinic acid
PubChem CID174406360
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name4-methyloctane-1-sulfinic acid
SMILESCCCCC(C)CCCS(=O)O
InChIInChI=1S/C9H20O2S/c1-3-4-6-9(2)7-5-8-12(10)11/h9H,3-8H2,1-2H3,(H,10,11)
InChIKeyUYQABDWIXXRQFZ-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentadecane-1-sulfinic acid
CID 20739365
4-hexan-2-yloxy-4-oxobutane-1-sulfinic acid
CID 91237080
sodium;hexane-1-sulfinic acid;hydride
CID 173414906
5,17-dimethylnonacosane
CID 56936184
5,13,19-trimethylheptatriacontane
CID 172565409
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,15-dimethylpentatriacontane
CID 6430641
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,9,17-trimethylhenicosane
CID 123913465

Frequently Asked Questions

What is the IUPAC name of 4-methyloctane-1-sulfinic acid?
The IUPAC name of 4-methyloctane-1-sulfinic acid (CID 174406360) is 4-methyloctane-1-sulfinic acid.
What is the SMILES notation for 4-methyloctane-1-sulfinic acid?
The canonical SMILES for 4-methyloctane-1-sulfinic acid is CCCCC(C)CCCS(=O)O.
What is the InChIKey of 4-methyloctane-1-sulfinic acid?
The InChIKey is UYQABDWIXXRQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-3-4-6-9(2)7-5-8-12(10)11/h9H,3-8H2,1-2H3,(H,10,11).
What are the key properties of 4-methyloctane-1-sulfinic acid?
4-methyloctane-1-sulfinic acid has a molecular weight of 192.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctane-1-sulfinic acid is sourced from PubChem (CID 174406360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).