CID 91152556

C4H8NO3S- — CID 91152556

IUPAC—
SMILESC=[S-](=O)NC(=O)OCC
InChIInChI=1S/C4H8NO3S/c1-3-8-4(6)5-9(2)7/h2-3H2,1H3,(H,5,6,7)/q-1
InChIKeyWHPXIRBYIIMGJQ-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.04
Rot. Bonds2

About CID 91152556

CID 91152556 (PubChem CID 91152556) has the molecular formula C4H8NO3S- and a molecular weight of 150.18 g/mol.

Molecular Properties

Compound NameCID 91152556
PubChem CID91152556
Molecular FormulaC4H8NO3S-
Molecular Weight150.18 g/mol
Exact Mass150.02
IUPAC Name—
SMILESC=[S-](=O)NC(=O)OCC
InChIInChI=1S/C4H8NO3S/c1-3-8-4(6)5-9(2)7/h2-3H2,1H3,(H,5,6,7)/q-1
InChIKeyWHPXIRBYIIMGJQ-UHFFFAOYSA-N
XLogP0.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 91152556?
The IUPAC name of CID 91152556 (CID 91152556) is not available.
What is the SMILES notation for CID 91152556?
The canonical SMILES for CID 91152556 is C=[S-](=O)NC(=O)OCC.
What is the InChIKey of CID 91152556?
The InChIKey is WHPXIRBYIIMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO3S/c1-3-8-4(6)5-9(2)7/h2-3H2,1H3,(H,5,6,7)/q-1.
What are the key properties of CID 91152556?
CID 91152556 has a molecular weight of 150.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91152556 is sourced from PubChem (CID 91152556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).