[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

C10H15NO4S4 — CID 2048699

IUPAC[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)S[C@H]1C=CS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,5,8-9H,2,4,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyHYXGXPXNFWQTCK-BDAKNGLRSA-N
MW341.50 g/mol
LogP0.43
Rot. Bonds2

About [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (PubChem CID 2048699) has the molecular formula C10H15NO4S4 and a molecular weight of 341.50 g/mol. Its IUPAC name is [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.

Molecular Properties

Compound Name[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
PubChem CID2048699
Molecular FormulaC10H15NO4S4
Molecular Weight341.50 g/mol
Exact Mass340.99
IUPAC Name[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)S[C@H]1C=CS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,5,8-9H,2,4,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyHYXGXPXNFWQTCK-BDAKNGLRSA-N
XLogP0.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The IUPAC name of [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (CID 2048699) is [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.
What is the SMILES notation for [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The canonical SMILES for [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is CN(C(=S)S[C@H]1C=CS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The InChIKey is HYXGXPXNFWQTCK-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,5,8-9H,2,4,6-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate has a molecular weight of 341.50 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is sourced from PubChem (CID 2048699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).