(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol

C12H24O5S2 — CID 22887145

IUPAC(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1COC(C)O1
InChIInChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3/t7?,8-,9+,10+,11-/m1/s1
InChIKeyGIWSBFNFWMYTMG-ZNVVSZMUSA-N
MW312.45 g/mol
LogP0.66
Rot. Bonds8

About (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol

(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol (PubChem CID 22887145) has the molecular formula C12H24O5S2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol
PubChem CID22887145
Molecular FormulaC12H24O5S2
Molecular Weight312.45 g/mol
Exact Mass312.11
IUPAC Name(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1COC(C)O1
InChIInChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3/t7?,8-,9+,10+,11-/m1/s1
InChIKeyGIWSBFNFWMYTMG-ZNVVSZMUSA-N
XLogP0.66
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol?
The IUPAC name of (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol (CID 22887145) is (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol is CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1COC(C)O1.
What is the InChIKey of (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol?
The InChIKey is GIWSBFNFWMYTMG-ZNVVSZMUSA-N. The full InChI is InChI=1S/C12H24O5S2/c1-4-18-12(19-5-2)11(15)10(14)9(13)8-6-16-7(3)17-8/h7-15H,4-6H2,1-3H3/t7?,8-,9+,10+,11-/m1/s1.
What are the key properties of (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol?
(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol has a molecular weight of 312.45 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol is sourced from PubChem (CID 22887145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).