N-(1,1-dioxothiolan-3-yl)carbamodithioate

C5H8NO2S3- — CID 3094471

IUPACN-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)[S-])C1
InChIInChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)/p-1
InChIKeyUEKOYEYXLALUCZ-UHFFFAOYSA-M
MW210.32 g/mol
LogP-0.41
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)carbamodithioate

N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3094471) has the molecular formula C5H8NO2S3- and a molecular weight of 210.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3094471
Molecular FormulaC5H8NO2S3-
Molecular Weight210.32 g/mol
Exact Mass209.97
IUPAC NameN-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)[S-])C1
InChIInChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)/p-1
InChIKeyUEKOYEYXLALUCZ-UHFFFAOYSA-M
XLogP-0.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3094471) is N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)carbamodithioate is O=S1(=O)CCC(NC(=S)[S-])C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is UEKOYEYXLALUCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)/p-1.
What are the key properties of N-(1,1-dioxothiolan-3-yl)carbamodithioate?
N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 210.32 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3094471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).