(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane

C14H28O3S — CID 166695399

IUPAC(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
SMILESCCCCCCCCSOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-18-16-12-13-11-15-14(2,3)17-13/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyLFRHWDUJQRNEOF-ZDUSSCGKSA-N
MW276.44 g/mol
LogP4.16
Rot. Bonds10

About (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane

(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane (PubChem CID 166695399) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
PubChem CID166695399
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
SMILESCCCCCCCCSOC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-18-16-12-13-11-15-14(2,3)17-13/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyLFRHWDUJQRNEOF-ZDUSSCGKSA-N
XLogP4.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane with MolForge

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

Launch Full Analysis

Related Compounds

4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
2,2-dimethyl-4-(methylsulfanyloxymethyl)-1,3-dioxolane
CID 126562588
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
CID 622798
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate
CID 89253347
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane (CID 166695399) is (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane is CCCCCCCCSOC[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane?
The InChIKey is LFRHWDUJQRNEOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28O3S/c1-4-5-6-7-8-9-10-18-16-12-13-11-15-14(2,3)17-13/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane?
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane has a molecular weight of 276.44 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane is sourced from PubChem (CID 166695399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).