(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol

C7H9NO2S — CID 124638952

IUPAC(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol
SMILESN[C@@H](O)/C(=C/O)c1cccs1
InChIInChI=1S/C7H9NO2S/c8-7(10)5(4-9)6-2-1-3-11-6/h1-4,7,9-10H,8H2/b5-4+/t7-/m0/s1
InChIKeyYXCQOWJAMGQYPU-KPJROHGDSA-N
MW171.22 g/mol
LogP0.92
Rot. Bonds2

About (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol

(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol (PubChem CID 124638952) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol.

Molecular Properties

Compound Name(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol
PubChem CID124638952
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol
SMILESN[C@@H](O)/C(=C/O)c1cccs1
InChIInChI=1S/C7H9NO2S/c8-7(10)5(4-9)6-2-1-3-11-6/h1-4,7,9-10H,8H2/b5-4+/t7-/m0/s1
InChIKeyYXCQOWJAMGQYPU-KPJROHGDSA-N
XLogP0.92
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-(1,2,2-trithiophen-2-ylethenyl)thiophene
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propan-2-amine;thiophene-2-carboxylic acid
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(Z)-2-thiophen-2-ylprop-1-en-1-amine
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3-fluoro-2-thiophen-2-ylprop-2-en-1-amine
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2-(1-thiophen-2-ylprop-1-enyl)thiophene
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CID 68622229

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol?
The IUPAC name of (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol (CID 124638952) is (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol.
What is the SMILES notation for (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol?
The canonical SMILES for (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol is N[C@@H](O)/C(=C/O)c1cccs1.
What is the InChIKey of (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol?
The InChIKey is YXCQOWJAMGQYPU-KPJROHGDSA-N. The full InChI is InChI=1S/C7H9NO2S/c8-7(10)5(4-9)6-2-1-3-11-6/h1-4,7,9-10H,8H2/b5-4+/t7-/m0/s1.
What are the key properties of (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol?
(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol has a molecular weight of 171.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol is sourced from PubChem (CID 124638952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).