(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol

C13H26O4S — CID 70961213

IUPAC(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
SMILESCCCSCC1O[C@H](OCC)C(O)[C@@H](O)C1CC
InChIInChI=1S/C13H26O4S/c1-4-7-18-8-10-9(5-2)11(14)12(15)13(17-10)16-6-3/h9-15H,4-8H2,1-3H3/t9?,10?,11-,12?,13-/m0/s1
InChIKeyRRTZSKYTVGYMPO-PQZGQSDKSA-N
MW278.41 g/mol
LogP1.64
Rot. Bonds7

About (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol

(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol (PubChem CID 70961213) has the molecular formula C13H26O4S and a molecular weight of 278.41 g/mol. Its IUPAC name is (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
PubChem CID70961213
Molecular FormulaC13H26O4S
Molecular Weight278.41 g/mol
Exact Mass278.16
IUPAC Name(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
SMILESCCCSCC1O[C@H](OCC)C(O)[C@@H](O)C1CC
InChIInChI=1S/C13H26O4S/c1-4-7-18-8-10-9(5-2)11(14)12(15)13(17-10)16-6-3/h9-15H,4-8H2,1-3H3/t9?,10?,11-,12?,13-/m0/s1
InChIKeyRRTZSKYTVGYMPO-PQZGQSDKSA-N
XLogP1.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
2-(Hydroxymethyl)-6-[(3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-3,4,5-triol
CID 455951
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2S,3R,4S,5R)-2-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 46227214
(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 46227854
5-thio-Ido(b1-3)b-Ido1Me
CID 71717220
5-thio-Ido(b1-6)b-Ido1Me
CID 71719660
L-Gul(b1-6)5-thio-a-Glc
CID 90664132

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The IUPAC name of (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol (CID 70961213) is (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The canonical SMILES for (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol is CCCSCC1O[C@H](OCC)C(O)[C@@H](O)C1CC.
What is the InChIKey of (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
The InChIKey is RRTZSKYTVGYMPO-PQZGQSDKSA-N. The full InChI is InChI=1S/C13H26O4S/c1-4-7-18-8-10-9(5-2)11(14)12(15)13(17-10)16-6-3/h9-15H,4-8H2,1-3H3/t9?,10?,11-,12?,13-/m0/s1.
What are the key properties of (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol?
(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol has a molecular weight of 278.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol is sourced from PubChem (CID 70961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).