2,7-dimethyloctane-3,6-disulfinic acid

C10H22O4S2 — CID 57011759

IUPAC2,7-dimethyloctane-3,6-disulfinic acid
SMILESCC(C)C(CCC(C(C)C)S(=O)O)S(=O)O
InChIInChI=1S/C10H22O4S2/c1-7(2)9(15(11)12)5-6-10(8(3)4)16(13)14/h7-10H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyDQMFUXORHDHSEE-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.26
Rot. Bonds7

About 2,7-dimethyloctane-3,6-disulfinic acid

2,7-dimethyloctane-3,6-disulfinic acid (PubChem CID 57011759) has the molecular formula C10H22O4S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2,7-dimethyloctane-3,6-disulfinic acid.

Molecular Properties

Compound Name2,7-dimethyloctane-3,6-disulfinic acid
PubChem CID57011759
Molecular FormulaC10H22O4S2
Molecular Weight270.42 g/mol
Exact Mass270.10
IUPAC Name2,7-dimethyloctane-3,6-disulfinic acid
SMILESCC(C)C(CCC(C(C)C)S(=O)O)S(=O)O
InChIInChI=1S/C10H22O4S2/c1-7(2)9(15(11)12)5-6-10(8(3)4)16(13)14/h7-10H,5-6H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyDQMFUXORHDHSEE-UHFFFAOYSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1-disulfinic acid
CID 56623500
1-chloro-3-methyl-4-oxobutane-2-sulfinic acid
CID 174466238
butane-2-sulfinic acid
CID 12672761
1-hydroxypropane-2-sulfinic acid
CID 57120946
1-trimethylsilylethanesulfinic acid
CID 12705343
1-sulfanylethanesulfinic acid
CID 57298371
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
4-methoxybutane-2-sulfinic acid
CID 165449542
(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid
CID 159531560
3-amino-2-methylpropane-1-sulfinic acid
CID 55285402
carbanide;3-methylbutane-1-sulfinic acid;yttrium
CID 20602902
3-amino-1-chloropropane-1-sulfinic acid
CID 174275377

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloctane-3,6-disulfinic acid?
The IUPAC name of 2,7-dimethyloctane-3,6-disulfinic acid (CID 57011759) is 2,7-dimethyloctane-3,6-disulfinic acid.
What is the SMILES notation for 2,7-dimethyloctane-3,6-disulfinic acid?
The canonical SMILES for 2,7-dimethyloctane-3,6-disulfinic acid is CC(C)C(CCC(C(C)C)S(=O)O)S(=O)O.
What is the InChIKey of 2,7-dimethyloctane-3,6-disulfinic acid?
The InChIKey is DQMFUXORHDHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S2/c1-7(2)9(15(11)12)5-6-10(8(3)4)16(13)14/h7-10H,5-6H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 2,7-dimethyloctane-3,6-disulfinic acid?
2,7-dimethyloctane-3,6-disulfinic acid has a molecular weight of 270.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloctane-3,6-disulfinic acid is sourced from PubChem (CID 57011759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).