N-(1-hydroxyethyl)carbamodithioate

C3H6NOS2- — CID 19073998

IUPACN-(1-hydroxyethyl)carbamodithioate
SMILESCC(O)NC(=S)[S-]
InChIInChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7)/p-1
InChIKeyCSRGQQMRWZASEU-UHFFFAOYSA-M
MW136.22 g/mol
LogP-0.25
Rot. Bonds1

About N-(1-hydroxyethyl)carbamodithioate

N-(1-hydroxyethyl)carbamodithioate (PubChem CID 19073998) has the molecular formula C3H6NOS2- and a molecular weight of 136.22 g/mol. Its IUPAC name is N-(1-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound NameN-(1-hydroxyethyl)carbamodithioate
PubChem CID19073998
Molecular FormulaC3H6NOS2-
Molecular Weight136.22 g/mol
Exact Mass135.99
IUPAC NameN-(1-hydroxyethyl)carbamodithioate
SMILESCC(O)NC(=S)[S-]
InChIInChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7)/p-1
InChIKeyCSRGQQMRWZASEU-UHFFFAOYSA-M
XLogP-0.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyethyl)carbamodithioate?
The IUPAC name of N-(1-hydroxyethyl)carbamodithioate (CID 19073998) is N-(1-hydroxyethyl)carbamodithioate.
What is the SMILES notation for N-(1-hydroxyethyl)carbamodithioate?
The canonical SMILES for N-(1-hydroxyethyl)carbamodithioate is CC(O)NC(=S)[S-].
What is the InChIKey of N-(1-hydroxyethyl)carbamodithioate?
The InChIKey is CSRGQQMRWZASEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NOS2/c1-2(5)4-3(6)7/h2,5H,1H3,(H2,4,6,7)/p-1.
What are the key properties of N-(1-hydroxyethyl)carbamodithioate?
N-(1-hydroxyethyl)carbamodithioate has a molecular weight of 136.22 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 19073998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).