(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

C10H20O4S — CID 44576718

IUPAC(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyDUIJDEXDYUFRFE-IMSYWVGJSA-N
MW236.33 g/mol
LogP0.61
Rot. Bonds6

About (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (PubChem CID 44576718) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
PubChem CID44576718
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyDUIJDEXDYUFRFE-IMSYWVGJSA-N
XLogP0.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 50.61
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

(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol
CID 15690331
(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
CID 100973213
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
S-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] ethanethioate
CID 53304607
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (CID 44576718) is (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is CCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The InChIKey is DUIJDEXDYUFRFE-IMSYWVGJSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-4-5-15-6-7-8(11)9(12)10(13-2)14-7/h7-12H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol has a molecular weight of 236.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 44576718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).