(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'}

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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).