(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol

C14H28O3S — CID 88849409

IUPAC(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol
SMILESCCCCOCCC[C@@]1(C)OC(C)(C)OCC1S
InChIInChI=1S/C14H28O3S/c1-5-6-9-15-10-7-8-14(4)12(18)11-16-13(2,3)17-14/h12,18H,5-11H2,1-4H3/t12?,14-/m1/s1
InChIKeyRNBJFYZBXJOHJS-TYZXPVIJSA-N
MW276.44 g/mol
LogP3.42
Rot. Bonds7

About (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol

(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol (PubChem CID 88849409) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol
PubChem CID88849409
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol
SMILESCCCCOCCC[C@@]1(C)OC(C)(C)OCC1S
InChIInChI=1S/C14H28O3S/c1-5-6-9-15-10-7-8-14(4)12(18)11-16-13(2,3)17-14/h12,18H,5-11H2,1-4H3/t12?,14-/m1/s1
InChIKeyRNBJFYZBXJOHJS-TYZXPVIJSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol?
The IUPAC name of (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol (CID 88849409) is (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol.
What is the SMILES notation for (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol?
The canonical SMILES for (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol is CCCCOCCC[C@@]1(C)OC(C)(C)OCC1S.
What is the InChIKey of (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol?
The InChIKey is RNBJFYZBXJOHJS-TYZXPVIJSA-N. The full InChI is InChI=1S/C14H28O3S/c1-5-6-9-15-10-7-8-14(4)12(18)11-16-13(2,3)17-14/h12,18H,5-11H2,1-4H3/t12?,14-/m1/s1.
What are the key properties of (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol?
(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol has a molecular weight of 276.44 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol is sourced from PubChem (CID 88849409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).