1-hydroxyethylcarbamodithioic acid

C3H7NOS2 — CID 19073999

IUPAC1-hydroxyethylcarbamodithioic acid
SMILESCC(O)NC(=S)S
InChIInChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7)
InChIKeyCSRGQQMRWZASEU-UHFFFAOYSA-N
MW137.23 g/mol
LogP0.13
Rot. Bonds1

About 1-hydroxyethylcarbamodithioic acid

1-hydroxyethylcarbamodithioic acid (PubChem CID 19073999) has the molecular formula C3H7NOS2 and a molecular weight of 137.23 g/mol. Its IUPAC name is 1-hydroxyethylcarbamodithioic acid.

Molecular Properties

Compound Name1-hydroxyethylcarbamodithioic acid
PubChem CID19073999
Molecular FormulaC3H7NOS2
Molecular Weight137.23 g/mol
Exact Mass137.00
IUPAC Name1-hydroxyethylcarbamodithioic acid
SMILESCC(O)NC(=S)S
InChIInChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7)
InChIKeyCSRGQQMRWZASEU-UHFFFAOYSA-N
XLogP0.13
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethylcarbamodithioic acid?
The IUPAC name of 1-hydroxyethylcarbamodithioic acid (CID 19073999) is 1-hydroxyethylcarbamodithioic acid.
What is the SMILES notation for 1-hydroxyethylcarbamodithioic acid?
The canonical SMILES for 1-hydroxyethylcarbamodithioic acid is CC(O)NC(=S)S.
What is the InChIKey of 1-hydroxyethylcarbamodithioic acid?
The InChIKey is CSRGQQMRWZASEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7).
What are the key properties of 1-hydroxyethylcarbamodithioic acid?
1-hydroxyethylcarbamodithioic acid has a molecular weight of 137.23 g/mol, XLogP of 0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethylcarbamodithioic acid is sourced from PubChem (CID 19073999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).