N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide

C9H18N2O5S — CID 59071965

IUPACN'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide
SMILESC/N=C(\N)CSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18N2O5S/c1-11-5(10)3-17-9-8(15)7(14)6(13)4(2-12)16-9/h4,6-9,12-15H,2-3H2,1H3,(H2,10,11)
InChIKeyCYWPHSWFSKAFFB-UHFFFAOYSA-N
MW266.32 g/mol
LogP-2.49
Rot. Bonds4

About N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide

N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide (PubChem CID 59071965) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide.

Molecular Properties

Compound NameN'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide
PubChem CID59071965
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC NameN'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide
SMILESC/N=C(\N)CSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18N2O5S/c1-11-5(10)3-17-9-8(15)7(14)6(13)4(2-12)16-9/h4,6-9,12-15H,2-3H2,1H3,(H2,10,11)
InChIKeyCYWPHSWFSKAFFB-UHFFFAOYSA-N
XLogP-2.49
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(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
(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
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 132770107
methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate
CID 89322801
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
(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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide?
The IUPAC name of N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide (CID 59071965) is N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide.
What is the SMILES notation for N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide?
The canonical SMILES for N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide is C/N=C(\N)CSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide?
The InChIKey is CYWPHSWFSKAFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-11-5(10)3-17-9-8(15)7(14)6(13)4(2-12)16-9/h4,6-9,12-15H,2-3H2,1H3,(H2,10,11).
What are the key properties of N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide?
N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide has a molecular weight of 266.32 g/mol, XLogP of -2.49, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide is sourced from PubChem (CID 59071965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).