(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol

C9H18O3S — CID 166956634

IUPAC(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol
SMILESCC(S)OC[C@H]1O[C@@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H18O3S/c1-5-8(4-11-7(3)13)12-6(2)9(5)10/h5-10,13H,4H2,1-3H3/t5-,6+,7?,8-,9+/m1/s1
InChIKeyAGVIZYCXPYHJLU-OVVPSANESA-N
MW206.31 g/mol
LogP1.06
Rot. Bonds3

About (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol

(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol (PubChem CID 166956634) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol
PubChem CID166956634
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol
SMILESCC(S)OC[C@H]1O[C@@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C9H18O3S/c1-5-8(4-11-7(3)13)12-6(2)9(5)10/h5-10,13H,4H2,1-3H3/t5-,6+,7?,8-,9+/m1/s1
InChIKeyAGVIZYCXPYHJLU-OVVPSANESA-N
XLogP1.06
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
(3R,5S)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 142172464
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 59680726
(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 59046301
(2R,5R)-6-(hydroxymethyl)-2,4,5-trimethyloxan-3-ol
CID 168899706
(2S,3R,4S,5S,6R)-2-[(2S)-2-hydroxypropyl]-6-methyloxane-3,4,5-triol
CID 59696974
(2S,3R,5R)-4-dihydroxyphosphinothioyloxy-2-methyl-5-(propan-2-yloxymethyl)oxolan-3-ol
CID 58584292
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol (CID 166956634) is (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol is CC(S)OC[C@H]1O[C@@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol?
The InChIKey is AGVIZYCXPYHJLU-OVVPSANESA-N. The full InChI is InChI=1S/C9H18O3S/c1-5-8(4-11-7(3)13)12-6(2)9(5)10/h5-10,13H,4H2,1-3H3/t5-,6+,7?,8-,9+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol?
(2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2,4-dimethyl-5-(1-sulfanylethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 166956634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).