(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane

C14H28O4S2 — CID 11472802

IUPAC(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H](OC)[C@H]1OC(C)(C)O[C@@H]1COC
InChIInChI=1S/C14H28O4S2/c1-7-19-13(20-8-2)12(16-6)11-10(9-15-5)17-14(3,4)18-11/h10-13H,7-9H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyYSVZQUNYXRXANW-GRYCIOLGSA-N
MW324.51 g/mol
LogP3.00
Rot. Bonds9

About (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 11472802) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID11472802
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H](OC)[C@H]1OC(C)(C)O[C@@H]1COC
InChIInChI=1S/C14H28O4S2/c1-7-19-13(20-8-2)12(16-6)11-10(9-15-5)17-14(3,4)18-11/h10-13H,7-9H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyYSVZQUNYXRXANW-GRYCIOLGSA-N
XLogP3.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane with MolForge

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Launch Full Analysis

Related Compounds

4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
(3aR,4R,8aR)-4-(1,3-dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 392652
4-(1,3-Dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 496543
4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
2-(1,3-Dithian-2-yl)-2-methoxy-3-methoxymeth-yloxy-4,4-dimethyltetrahydrofuran
CID 129738479
(1S)-3-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929672
(1S)-2-deuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929673
(1S)-2,3-dideuterio-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 134929749

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane (CID 11472802) is (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane is CCSC(SCC)[C@H](OC)[C@H]1OC(C)(C)O[C@@H]1COC.
What is the InChIKey of (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YSVZQUNYXRXANW-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-7-19-13(20-8-2)12(16-6)11-10(9-15-5)17-14(3,4)18-11/h10-13H,7-9H2,1-6H3/t10-,11+,12-/m1/s1.
What are the key properties of (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 324.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1R)-2,2-bis(ethylsulfanyl)-1-methoxyethyl]-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).