phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate

C14H18N2O6S — CID 88950995

IUPACphenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate
SMILESN/C(=N\C(=O)Oc1ccccc1)S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H18N2O6S/c15-13(16-14(20)21-8-4-2-1-3-5-8)23-11-6-9(18)12(19)10(7-17)22-11/h1-5,9-12,17-19H,6-7H2,(H2,15,16,20)/t9-,10-,11-,12+/m1/s1
InChIKeyVVKPCIROBQBJGT-KKOKHZNYSA-N
MW342.37 g/mol
LogP0.06
Rot. Bonds3

About phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate

phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate (PubChem CID 88950995) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate.

Molecular Properties

Compound Namephenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate
PubChem CID88950995
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namephenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate
SMILESN/C(=N\C(=O)Oc1ccccc1)S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H18N2O6S/c15-13(16-14(20)21-8-4-2-1-3-5-8)23-11-6-9(18)12(19)10(7-17)22-11/h1-5,9-12,17-19H,6-7H2,(H2,15,16,20)/t9-,10-,11-,12+/m1/s1
InChIKeyVVKPCIROBQBJGT-KKOKHZNYSA-N
XLogP0.06
TPSA134.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.06
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate?
The IUPAC name of phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate (CID 88950995) is phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate.
What is the SMILES notation for phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate?
The canonical SMILES for phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate is N/C(=N\C(=O)Oc1ccccc1)S[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate?
The InChIKey is VVKPCIROBQBJGT-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c15-13(16-14(20)21-8-4-2-1-3-5-8)23-11-6-9(18)12(19)10(7-17)22-11/h1-5,9-12,17-19H,6-7H2,(H2,15,16,20)/t9-,10-,11-,12+/m1/s1.
What are the key properties of phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate?
phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate has a molecular weight of 342.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[amino-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]carbamate is sourced from PubChem (CID 88950995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).