2-hydroxyethylcarbamodithioic acid

C3H7NOS2 — CID 3034727

IUPAC2-hydroxyethylcarbamodithioic acid
SMILESOCCNC(=S)S
InChIInChI=1S/C3H7NOS2/c5-2-1-4-3(6)7/h5H,1-2H2,(H2,4,6,7)
InChIKeyMMLBEXXDOLIGCR-UHFFFAOYSA-N
MW137.23 g/mol
LogP-0.22
Rot. Bonds2

About 2-hydroxyethylcarbamodithioic acid

2-hydroxyethylcarbamodithioic acid (PubChem CID 3034727) has the molecular formula C3H7NOS2 and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-hydroxyethylcarbamodithioic acid.

Molecular Properties

Compound Name2-hydroxyethylcarbamodithioic acid
PubChem CID3034727
Molecular FormulaC3H7NOS2
Molecular Weight137.23 g/mol
Exact Mass137.00
IUPAC Name2-hydroxyethylcarbamodithioic acid
SMILESOCCNC(=S)S
InChIInChI=1S/C3H7NOS2/c5-2-1-4-3(6)7/h5H,1-2H2,(H2,4,6,7)
InChIKeyMMLBEXXDOLIGCR-UHFFFAOYSA-N
XLogP-0.22
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-hydroxyethylcarbamodithioic acid?
The IUPAC name of 2-hydroxyethylcarbamodithioic acid (CID 3034727) is 2-hydroxyethylcarbamodithioic acid.
What is the SMILES notation for 2-hydroxyethylcarbamodithioic acid?
The canonical SMILES for 2-hydroxyethylcarbamodithioic acid is OCCNC(=S)S.
What is the InChIKey of 2-hydroxyethylcarbamodithioic acid?
The InChIKey is MMLBEXXDOLIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS2/c5-2-1-4-3(6)7/h5H,1-2H2,(H2,4,6,7).
What are the key properties of 2-hydroxyethylcarbamodithioic acid?
2-hydroxyethylcarbamodithioic acid has a molecular weight of 137.23 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylcarbamodithioic acid is sourced from PubChem (CID 3034727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).