4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid

C13H28O4S2 — CID 89358677

IUPAC4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid
SMILESCC(C)C(C)(CC(C)(C)SCCCO)CS(=O)(=O)O
InChIInChI=1S/C13H28O4S2/c1-11(2)13(5,10-19(15,16)17)9-12(3,4)18-8-6-7-14/h11,14H,6-10H2,1-5H3,(H,15,16,17)
InChIKeyZTIYYXSNPWKTIE-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.82
Rot. Bonds9

About 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid

4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid (PubChem CID 89358677) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid
PubChem CID89358677
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Name4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid
SMILESCC(C)C(C)(CC(C)(C)SCCCO)CS(=O)(=O)O
InChIInChI=1S/C13H28O4S2/c1-11(2)13(5,10-19(15,16)17)9-12(3,4)18-8-6-7-14/h11,14H,6-10H2,1-5H3,(H,15,16,17)
InChIKeyZTIYYXSNPWKTIE-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2-(diiodoamino)-2-methylpropane-1-sulfonic acid
CID 138539533
ethanesulfonic acid;propane-1,3-diol
CID 87127973
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-(2,3-dimethylbutan-2-ylsulfanyl)ethanol
CID 54044607
6-(2-hydroxyethylsulfanyl)-2,2-dimethyl-4-oxohexane-1-sulfonic acid
CID 159952100
2,2-diamino-2-sulfanylethanesulfonic acid
CID 174638560
2-methyl-2-propan-2-ylbutane-1,4-diol
CID 54159486
2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
4-[5-(2,3-dihydroxypropylsulfanyl)-2,2,3,5-tetramethylhexan-3-yl]oxy-4-oxobutane-1-sulfonic acid
CID 89331020
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid (CID 89358677) is 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid is CC(C)C(C)(CC(C)(C)SCCCO)CS(=O)(=O)O.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid?
The InChIKey is ZTIYYXSNPWKTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S2/c1-11(2)13(5,10-19(15,16)17)9-12(3,4)18-8-6-7-14/h11,14H,6-10H2,1-5H3,(H,15,16,17).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid?
4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid has a molecular weight of 312.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2,4-dimethyl-2-propan-2-ylpentane-1-sulfonic acid is sourced from PubChem (CID 89358677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).