[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid

C6H11NO2S3 — CID 7058895

IUPAC[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
SMILESC[C@@]1(NC(=S)S)CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO2S3/c1-6(7-5(10)11)2-3-12(8,9)4-6/h2-4H2,1H3,(H2,7,10,11)/t6-/m1/s1
InChIKeyOZJBYUXVHGAJEP-ZCFIWIBFSA-N
MW225.36 g/mol
LogP0.37
Rot. Bonds1

About [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid

[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid (PubChem CID 7058895) has the molecular formula C6H11NO2S3 and a molecular weight of 225.36 g/mol. Its IUPAC name is [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid.

Molecular Properties

Compound Name[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
PubChem CID7058895
Molecular FormulaC6H11NO2S3
Molecular Weight225.36 g/mol
Exact Mass225.00
IUPAC Name[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
SMILESC[C@@]1(NC(=S)S)CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO2S3/c1-6(7-5(10)11)2-3-12(8,9)4-6/h2-4H2,1H3,(H2,7,10,11)/t6-/m1/s1
InChIKeyOZJBYUXVHGAJEP-ZCFIWIBFSA-N
XLogP0.37
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 115571054
1-cyclopentyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 113257455
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
CID 7945367

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The IUPAC name of [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid (CID 7058895) is [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid.
What is the SMILES notation for [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The canonical SMILES for [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid is C[C@@]1(NC(=S)S)CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid?
The InChIKey is OZJBYUXVHGAJEP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H11NO2S3/c1-6(7-5(10)11)2-3-12(8,9)4-6/h2-4H2,1H3,(H2,7,10,11)/t6-/m1/s1.
What are the key properties of [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid?
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid has a molecular weight of 225.36 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid is sourced from PubChem (CID 7058895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).