potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate

C7H12KNO4S3 — CID 18876359

IUPACpotassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
SMILESO=S1(=O)CC(O)C(N(CCO)C(=S)[S-])C1.[K+]
InChIInChI=1S/C7H13NO4S3.K/c9-2-1-8(7(13)14)5-3-15(11,12)4-6(5)10;/h5-6,9-10H,1-4H2,(H,13,14);/q;+1/p-1
InChIKeyMTWOCZNGLBKJPX-UHFFFAOYSA-M
MW309.48 g/mol
LogP-4.73
Rot. Bonds3

About potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate

potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate (PubChem CID 18876359) has the molecular formula C7H12KNO4S3 and a molecular weight of 309.48 g/mol. Its IUPAC name is potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
PubChem CID18876359
Molecular FormulaC7H12KNO4S3
Molecular Weight309.48 g/mol
Exact Mass308.96
IUPAC Namepotassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
SMILESO=S1(=O)CC(O)C(N(CCO)C(=S)[S-])C1.[K+]
InChIInChI=1S/C7H13NO4S3.K/c9-2-1-8(7(13)14)5-3-15(11,12)4-6(5)10;/h5-6,9-10H,1-4H2,(H,13,14);/q;+1/p-1
InChIKeyMTWOCZNGLBKJPX-UHFFFAOYSA-M
XLogP-4.73
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 5-4.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
(3S,4S)-4-(dibutylamino)-1,1-dioxothiolan-3-ol
CID 126846726
4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol
CID 103603363
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
(3S,4S)-4-[cyclobutyl(propyl)amino]-1,1-dioxothiolan-3-ol
CID 126846815
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
4-[3-(diethylamino)propyl-ethylamino]-1,1-dioxothiolan-3-ol
CID 102995842
4-[methyl(2-methylbutan-2-yl)amino]-1,1-dioxothiolan-3-ol
CID 63964217

Frequently Asked Questions

What is the IUPAC name of potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The IUPAC name of potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate (CID 18876359) is potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate is O=S1(=O)CC(O)C(N(CCO)C(=S)[S-])C1.[K+].
What is the InChIKey of potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is MTWOCZNGLBKJPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S3.K/c9-2-1-8(7(13)14)5-3-15(11,12)4-6(5)10;/h5-6,9-10H,1-4H2,(H,13,14);/q;+1/p-1.
What are the key properties of potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 309.48 g/mol, XLogP of -4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 18876359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).