[4-(2-hydroxyethyl)phenyl]carbamodithioic acid

C9H11NOS2 — CID 155817851

IUPAC[4-(2-hydroxyethyl)phenyl]carbamodithioic acid
SMILESOCCc1ccc(NC(=S)S)cc1
InChIInChI=1S/C9H11NOS2/c11-6-5-7-1-3-8(4-2-7)10-9(12)13/h1-4,11H,5-6H2,(H2,10,12,13)
InChIKeyNEAPATLDQCKJQP-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.85
Rot. Bonds3

About [4-(2-hydroxyethyl)phenyl]carbamodithioic acid

[4-(2-hydroxyethyl)phenyl]carbamodithioic acid (PubChem CID 155817851) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)phenyl]carbamodithioic acid.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)phenyl]carbamodithioic acid
PubChem CID155817851
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name[4-(2-hydroxyethyl)phenyl]carbamodithioic acid
SMILESOCCc1ccc(NC(=S)S)cc1
InChIInChI=1S/C9H11NOS2/c11-6-5-7-1-3-8(4-2-7)10-9(12)13/h1-4,11H,5-6H2,(H2,10,12,13)
InChIKeyNEAPATLDQCKJQP-UHFFFAOYSA-N
XLogP1.85
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.85
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'}

Analyze [4-(2-hydroxyethyl)phenyl]carbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)phenyl]carbamodithioic acid?
The IUPAC name of [4-(2-hydroxyethyl)phenyl]carbamodithioic acid (CID 155817851) is [4-(2-hydroxyethyl)phenyl]carbamodithioic acid.
What is the SMILES notation for [4-(2-hydroxyethyl)phenyl]carbamodithioic acid?
The canonical SMILES for [4-(2-hydroxyethyl)phenyl]carbamodithioic acid is OCCc1ccc(NC(=S)S)cc1.
What is the InChIKey of [4-(2-hydroxyethyl)phenyl]carbamodithioic acid?
The InChIKey is NEAPATLDQCKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c11-6-5-7-1-3-8(4-2-7)10-9(12)13/h1-4,11H,5-6H2,(H2,10,12,13).
What are the key properties of [4-(2-hydroxyethyl)phenyl]carbamodithioic acid?
[4-(2-hydroxyethyl)phenyl]carbamodithioic acid has a molecular weight of 213.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)phenyl]carbamodithioic acid is sourced from PubChem (CID 155817851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).