2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid

C20H28N2O8S2 — CID 166068936

IUPAC2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid
SMILESC#CCCCCNC(=S)Nc1ccc(O[C@H]2O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H28N2O8S2/c1-2-3-4-5-11-21-20(31)22-13-6-8-14(9-7-13)29-19-18(25)17(24)16(23)15(30-19)10-12-32(26,27)28/h1,6-9,15-19,23-25H,3-5,10-12H2,(H2,21,22,31)(H,26,27,28)/t15-,16-,17+,18+,19+/m1/s1
InChIKeyAWDDKDGTCOFMRO-GFEQUFNTSA-N
MW488.58 g/mol
LogP0.24
Rot. Bonds10

About 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid

2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid (PubChem CID 166068936) has the molecular formula C20H28N2O8S2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid
PubChem CID166068936
Molecular FormulaC20H28N2O8S2
Molecular Weight488.58 g/mol
Exact Mass488.13
IUPAC Name2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid
SMILESC#CCCCCNC(=S)Nc1ccc(O[C@H]2O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H28N2O8S2/c1-2-3-4-5-11-21-20(31)22-13-6-8-14(9-7-13)29-19-18(25)17(24)16(23)15(30-19)10-12-32(26,27)28/h1,6-9,15-19,23-25H,3-5,10-12H2,(H2,21,22,31)(H,26,27,28)/t15-,16-,17+,18+,19+/m1/s1
InChIKeyAWDDKDGTCOFMRO-GFEQUFNTSA-N
XLogP0.24
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid (CID 166068936) is 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid is C#CCCCCNC(=S)Nc1ccc(O[C@H]2O[C@H](CCS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid?
The InChIKey is AWDDKDGTCOFMRO-GFEQUFNTSA-N. The full InChI is InChI=1S/C20H28N2O8S2/c1-2-3-4-5-11-21-20(31)22-13-6-8-14(9-7-13)29-19-18(25)17(24)16(23)15(30-19)10-12-32(26,27)28/h1,6-9,15-19,23-25H,3-5,10-12H2,(H2,21,22,31)(H,26,27,28)/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid?
2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid has a molecular weight of 488.58 g/mol, XLogP of 0.24, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid is sourced from PubChem (CID 166068936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).