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

C12H24O4S2 — CID 11977002

IUPAC(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10-9(8(14)7-13)15-12(3,4)16-10/h8-11,13-14H,5-7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyLPWNOTKGDBWAQD-BBBLOLIVSA-N
MW296.45 g/mol
LogP1.69
Rot. Bonds7

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

(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 11977002) has the molecular formula C12H24O4S2 and a molecular weight of 296.45 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID11977002
Molecular FormulaC12H24O4S2
Molecular Weight296.45 g/mol
Exact Mass296.11
IUPAC Name(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO
InChIInChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10-9(8(14)7-13)15-12(3,4)16-10/h8-11,13-14H,5-7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyLPWNOTKGDBWAQD-BBBLOLIVSA-N
XLogP1.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
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

(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052422
(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
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
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 11977002) is (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is CCSC(SCC)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)CO.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is LPWNOTKGDBWAQD-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H24O4S2/c1-5-17-11(18-6-2)10-9(8(14)7-13)15-12(3,4)16-10/h8-11,13-14H,5-7H2,1-4H3/t8-,9-,10+/m1/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 296.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 11977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).