(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol

C11H22O4S — CID 175685963

IUPAC(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
SMILESCCCCCCSC1C[C@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C11H22O4S/c1-2-3-4-5-6-16-9-7-8(12)10(13)11(14)15-9/h8-14H,2-7H2,1H3/t8-,9?,10+,11?/m0/s1
InChIKeyZFZHNWQAXRDQJE-QPBDYMMBSA-N
MW250.36 g/mol
LogP1.09
Rot. Bonds6

About (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol

(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol (PubChem CID 175685963) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
PubChem CID175685963
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol
SMILESCCCCCCSC1C[C@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C11H22O4S/c1-2-3-4-5-6-16-9-7-8(12)10(13)11(14)15-9/h8-14H,2-7H2,1H3/t8-,9?,10+,11?/m0/s1
InChIKeyZFZHNWQAXRDQJE-QPBDYMMBSA-N
XLogP1.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 129151889
(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
CID 100973213
(2S)-6-(hydroxymethyl)-2-(octyldisulfanyl)oxane-3,4-diol
CID 88905662
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 178103729

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol?
The IUPAC name of (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol (CID 175685963) is (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol.
What is the SMILES notation for (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol?
The canonical SMILES for (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol is CCCCCCSC1C[C@H](O)[C@@H](O)C(O)O1.
What is the InChIKey of (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol?
The InChIKey is ZFZHNWQAXRDQJE-QPBDYMMBSA-N. The full InChI is InChI=1S/C11H22O4S/c1-2-3-4-5-6-16-9-7-8(12)10(13)11(14)15-9/h8-14H,2-7H2,1H3/t8-,9?,10+,11?/m0/s1.
What are the key properties of (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol?
(3R,4S)-6-hexylsulfanyloxane-2,3,4-triol has a molecular weight of 250.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-hexylsulfanyloxane-2,3,4-triol is sourced from PubChem (CID 175685963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).