2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid

C14H30O4S2 — CID 89331021

IUPAC2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid
SMILESCC(C)(CC(C)(CS(=O)(=O)O)C(C)(C)C)SCCCO
InChIInChI=1S/C14H30O4S2/c1-12(2,3)14(6,11-20(16,17)18)10-13(4,5)19-9-7-8-15/h15H,7-11H2,1-6H3,(H,16,17,18)
InChIKeyYEWRSOYCCNWMNC-UHFFFAOYSA-N
MW326.52 g/mol
LogP3.21
Rot. Bonds8

About 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid

2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid (PubChem CID 89331021) has the molecular formula C14H30O4S2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid
PubChem CID89331021
Molecular FormulaC14H30O4S2
Molecular Weight326.52 g/mol
Exact Mass326.16
IUPAC Name2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid
SMILESCC(C)(CC(C)(CS(=O)(=O)O)C(C)(C)C)SCCCO
InChIInChI=1S/C14H30O4S2/c1-12(2,3)14(6,11-20(16,17)18)10-13(4,5)19-9-7-8-15/h15H,7-11H2,1-6H3,(H,16,17,18)
InChIKeyYEWRSOYCCNWMNC-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.52
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid?
The IUPAC name of 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid (CID 89331021) is 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid?
The canonical SMILES for 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid is CC(C)(CC(C)(CS(=O)(=O)O)C(C)(C)C)SCCCO.
What is the InChIKey of 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid?
The InChIKey is YEWRSOYCCNWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S2/c1-12(2,3)14(6,11-20(16,17)18)10-13(4,5)19-9-7-8-15/h15H,7-11H2,1-6H3,(H,16,17,18).
What are the key properties of 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid?
2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid has a molecular weight of 326.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-hydroxypropylsulfanyl)-2,4-dimethylpentane-1-sulfonic acid is sourced from PubChem (CID 89331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).