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

C15H28O4S2 — CID 11035088

IUPAC(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(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-WOPDTQHZSA-N
MW336.52 g/mol
LogP3.49
Rot. Bonds6

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

(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11035088) has the molecular formula C15H28O4S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11035088
Molecular FormulaC15H28O4S2
Molecular Weight336.52 g/mol
Exact Mass336.14
IUPAC Name(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(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-WOPDTQHZSA-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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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
(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
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
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
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
2-(2-Methyl-1,3-dithiolan-2-yl)-2-propyl-1,3-dioxolane
CID 12296895
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732
CID 135042785
CID 135042785
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3,3-bis(ethylsulfanyl)propane-1,2-diol
CID 298230
(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11977002

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 11035088) is (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-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]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AQOSDHFQHXQKBE-WOPDTQHZSA-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,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-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,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11035088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).