(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C9H18O4S — CID 58307915

IUPAC(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCS[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C9H18O4S/c1-3-14-9-5(2)7(11)8(12)6(4-10)13-9/h5-12H,3-4H2,1-2H3/t5?,6?,7-,8+,9+/m1/s1
InChIKeyNBKHALBDQODVBM-QAWYCMSJSA-N
MW222.31 g/mol
LogP-0.19
Rot. Bonds3

About (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol

(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 58307915) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID58307915
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCS[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C9H18O4S/c1-3-14-9-5(2)7(11)8(12)6(4-10)13-9/h5-12H,3-4H2,1-2H3/t5?,6?,7-,8+,9+/m1/s1
InChIKeyNBKHALBDQODVBM-QAWYCMSJSA-N
XLogP-0.19
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Ethyl 1-thio-D-galactopyranoside
CID 10466198
n-Heptyl beta-D-thioglucoside
CID 656917
isopropyl-beta-D-thioglucopyranoside
CID 2802070
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11426000
(2S,3R,4S,5R)-2-propylsulfanyloxane-3,4,5-triol
CID 44588422
Ethyl beta-D-thioglucoside
CID 11106991
(2R,3S,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11335391
Isopropyl thiogalactopyranoside
CID 22819629
Hexyl beta-D-thioglucopyranoside
CID 9900354
n-heptyl 1-thio-beta-D-xylopyranoside
CID 13325399

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 58307915) is (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol is CCS[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is NBKHALBDQODVBM-QAWYCMSJSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-14-9-5(2)7(11)8(12)6(4-10)13-9/h5-12H,3-4H2,1-2H3/t5?,6?,7-,8+,9+/m1/s1.
What are the key properties of (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 222.31 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 58307915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).