(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

C9H18O5S — CID 132770107

IUPAC(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
SMILESCC(C)S[C@@H]1OC(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7-,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-RFLWSCKQSA-N
MW238.30 g/mol
LogP-1.07
Rot. Bonds3

About (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol

(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol (PubChem CID 132770107) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
PubChem CID132770107
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
SMILESCC(C)S[C@@H]1OC(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7-,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-RFLWSCKQSA-N
XLogP-1.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol;2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 174831518
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(2S,3R,4S,5S,6R)-2-dimethylarsanylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3034600
(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-ylsulfanyloxan-3-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
CID 90969070
N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide
CID 59071965

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol (CID 132770107) is (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol is CC(C)S[C@@H]1OC(CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
The InChIKey is BPHPUYQFMNQIOC-RFLWSCKQSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7-,8-,9+/m1/s1.
What are the key properties of (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol?
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol has a molecular weight of 238.30 g/mol, XLogP of -1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 132770107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).