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

C11H22O4S — CID 86574821

IUPAC(3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol
SMILESCCCCCCSC1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-16-11-9(13)8(12)10(14-2)15-11/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11?/m0/s1
InChIKeyYTRWCEWQTMXEAO-KXBCIPKXSA-N
MW250.36 g/mol
LogP1.35
Rot. Bonds7

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

(3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol (PubChem CID 86574821) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol
PubChem CID86574821
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol
SMILESCCCCCCSC1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22O4S/c1-3-4-5-6-7-16-11-9(13)8(12)10(14-2)15-11/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11?/m0/s1
InChIKeyYTRWCEWQTMXEAO-KXBCIPKXSA-N
XLogP1.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.35
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

5-Methylthioribose
CID 439904
5-methylthio-D-ribose
CID 10313378
5-S-methyl-5-thio-alpha-D-ribofuranose
CID 5289397
(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,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
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
GlyTouCan:G94421YA
CID 494
(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,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol?
The IUPAC name of (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol (CID 86574821) is (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol is CCCCCCSC1O[C@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol?
The InChIKey is YTRWCEWQTMXEAO-KXBCIPKXSA-N. The full InChI is InChI=1S/C11H22O4S/c1-3-4-5-6-7-16-11-9(13)8(12)10(14-2)15-11/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11?/m0/s1.
What are the key properties of (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol?
(3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol has a molecular weight of 250.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-2-hexylsulfanyl-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 86574821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).