2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane

C7H15O4S2- — CID 20749600

IUPAC2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane
SMILESCC(C)(C)CC(O)CSS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S2/c1-7(2,3)4-6(8)5-12-13(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1
InChIKeyAYRVMDKVCIAOTP-UHFFFAOYSA-M
MW227.33 g/mol
LogP0.98
Rot. Bonds4

About 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane

2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane (PubChem CID 20749600) has the molecular formula C7H15O4S2- and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane.

Molecular Properties

Compound Name2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane
PubChem CID20749600
Molecular FormulaC7H15O4S2-
Molecular Weight227.33 g/mol
Exact Mass227.04
IUPAC Name2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane
SMILESCC(C)(C)CC(O)CSS(=O)(=O)[O-]
InChIInChI=1S/C7H16O4S2/c1-7(2,3)4-6(8)5-12-13(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1
InChIKeyAYRVMDKVCIAOTP-UHFFFAOYSA-M
XLogP0.98
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
CID 56955919
N-(2-hydroxy-4,4-dimethylpentyl)propane-1-sulfonamide
CID 56794319
N-(2-hydroxy-4,4-dimethylpentyl)-3,3-dimethylbutane-1-sulfonamide
CID 113240024
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
2,2,8,8-tetramethylnonan-4-ol
CID 19931283
1-(2-hydroxy-4,4-dimethylpentyl)-3,4-dimethylpyrrole-2,5-dione
CID 107155503
1-cyano-N-(2-hydroxy-4,4-dimethylpentyl)methanesulfonamide
CID 103850449
2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107150701
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
1-hydroxy-2,2-dimethylpropane-1-sulfonate
CID 5063691
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane?
The IUPAC name of 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane (CID 20749600) is 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane.
What is the SMILES notation for 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane?
The canonical SMILES for 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane is CC(C)(C)CC(O)CSS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane?
The InChIKey is AYRVMDKVCIAOTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O4S2/c1-7(2,3)4-6(8)5-12-13(9,10)11/h6,8H,4-5H2,1-3H3,(H,9,10,11)/p-1.
What are the key properties of 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane?
2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane has a molecular weight of 227.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane is sourced from PubChem (CID 20749600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).