(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane

C15H28O4S2 — CID 118885693

IUPAC(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C15H28O4S2/c1-7-20-13(21-8-2)12-11(18-15(5,6)19-12)10-9-16-14(3,4)17-10/h10-13H,7-9H2,1-6H3/t10?,11-,12+/m1/s1
InChIKeyAQOSDHFQHXQKBE-SAIIYOCFSA-N
MW336.52 g/mol
LogP3.49
Rot. Bonds6

About (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 118885693) has the molecular formula C15H28O4S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
PubChem CID118885693
Molecular FormulaC15H28O4S2
Molecular Weight336.52 g/mol
Exact Mass336.14
IUPAC Name(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C15H28O4S2/c1-7-20-13(21-8-2)12-11(18-15(5,6)19-12)10-9-16-14(3,4)17-10/h10-13H,7-9H2,1-6H3/t10?,11-,12+/m1/s1
InChIKeyAQOSDHFQHXQKBE-SAIIYOCFSA-N
XLogP3.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane (CID 118885693) is (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane is CCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AQOSDHFQHXQKBE-SAIIYOCFSA-N. The full InChI is InChI=1S/C15H28O4S2/c1-7-20-13(21-8-2)12-11(18-15(5,6)19-12)10-9-16-14(3,4)17-10/h10-13H,7-9H2,1-6H3/t10?,11-,12+/m1/s1.
What are the key properties of (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 336.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 118885693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).