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

C7H12KNO3S3 — CID 18876358

IUPACpotassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
SMILESO=S1(=O)CCC(N(CCO)C(=S)[S-])C1.[K+]
InChIInChI=1S/C7H13NO3S3.K/c9-3-2-8(7(12)13)6-1-4-14(10,11)5-6;/h6,9H,1-5H2,(H,12,13);/q;+1/p-1
InChIKeyYURZOSILNWHFNG-UHFFFAOYSA-M
MW293.48 g/mol
LogP-3.70
Rot. Bonds3

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

potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate (PubChem CID 18876358) has the molecular formula C7H12KNO3S3 and a molecular weight of 293.48 g/mol. Its IUPAC name is potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
PubChem CID18876358
Molecular FormulaC7H12KNO3S3
Molecular Weight293.48 g/mol
Exact Mass292.96
IUPAC Namepotassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
SMILESO=S1(=O)CCC(N(CCO)C(=S)[S-])C1.[K+]
InChIInChI=1S/C7H13NO3S3.K/c9-3-2-8(7(12)13)6-1-4-14(10,11)5-6;/h6,9H,1-5H2,(H,12,13);/q;+1/p-1
InChIKeyYURZOSILNWHFNG-UHFFFAOYSA-M
XLogP-3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 5-3.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cadmium(2+);bis(N-(2,3-dihydroxypropyl)-N-(1,1-dioxothiolan-3-yl)carbamodithioate)
CID 21206191
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
CID 18801591
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876359
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamate
CID 79345370
4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
2-[cyclobutyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 102870203
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978363
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)formamide
CID 62113335

Frequently Asked Questions

What is the IUPAC name of potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The IUPAC name of potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate (CID 18876358) is potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate is O=S1(=O)CCC(N(CCO)C(=S)[S-])C1.[K+].
What is the InChIKey of potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is YURZOSILNWHFNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO3S3.K/c9-3-2-8(7(12)13)6-1-4-14(10,11)5-6;/h6,9H,1-5H2,(H,12,13);/q;+1/p-1.
What are the key properties of potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate?
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 293.48 g/mol, XLogP of -3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 18876358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).