(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol

C10H18O4S2 — CID 134985915

IUPAC(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](C2SCCCS2)[C@@H]1O
InChIInChI=1S/C10H18O4S2/c1-13-9-8(12)7(6(5-11)14-9)10-15-3-2-4-16-10/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyRCGHQURHWIZKAE-HXFLIBJXSA-N
MW266.38 g/mol
LogP0.52
Rot. Bonds3

About (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol

(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol (PubChem CID 134985915) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
PubChem CID134985915
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](C2SCCCS2)[C@@H]1O
InChIInChI=1S/C10H18O4S2/c1-13-9-8(12)7(6(5-11)14-9)10-15-3-2-4-16-10/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyRCGHQURHWIZKAE-HXFLIBJXSA-N
XLogP0.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
2-(1,3-Di-thian-2-yl)-3-methoxymethyloxy-4,4-dimethyltetra-hydrofuran-2-ol
CID 129738419
(3aR,6R,7aR)-6-methoxy-2,2-dimethyl-7-(2-methyl-1,3-dithian-2-yl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134936371
3-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol
CID 134936620
D-Mannose, 5,6-O-ethylidene-, diethyl mercaptal
CID 584524
(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 15489181
5-(Diethoxymethyl)-4-(hydroxymethyl)thiolan-3-ol
CID 20364814
(1R,2S,3R)-4,4-bis(ethylsulfanyl)-1-[(4R)-2-methyl-1,3-dioxolan-4-yl]butane-1,2,3-triol
CID 22887145
(2R)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920888
(2R)-5-ethyl-2-methoxy-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920899
(2R)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920901

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol?
The IUPAC name of (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol (CID 134985915) is (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol is CO[C@H]1O[C@H](CO)[C@@H](C2SCCCS2)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol?
The InChIKey is RCGHQURHWIZKAE-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-13-9-8(12)7(6(5-11)14-9)10-15-3-2-4-16-10/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol?
(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol has a molecular weight of 266.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol is sourced from PubChem (CID 134985915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).