N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

C6H10NO2S3- — CID 7058890

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)[S-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO2S3/c1-7(6(10)11)5-2-3-12(8,9)4-5/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/m0/s1
InChIKeyLAKQCODOICODCV-YFKPBYRVSA-M
MW224.35 g/mol
LogP-0.06
Rot. Bonds1

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (PubChem CID 7058890) has the molecular formula C6H10NO2S3- and a molecular weight of 224.35 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
PubChem CID7058890
Molecular FormulaC6H10NO2S3-
Molecular Weight224.35 g/mol
Exact Mass223.99
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)[S-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO2S3/c1-7(6(10)11)5-2-3-12(8,9)4-5/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/m0/s1
InChIKeyLAKQCODOICODCV-YFKPBYRVSA-M
XLogP-0.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylcarbamodithioate
CID 2772232
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3784415
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (CID 7058890) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is CN(C(=S)[S-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The InChIKey is LAKQCODOICODCV-YFKPBYRVSA-M. The full InChI is InChI=1S/C6H11NO2S3/c1-7(6(10)11)5-2-3-12(8,9)4-5/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate has a molecular weight of 224.35 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is sourced from PubChem (CID 7058890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).