2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde

C7H13NS3 — CID 174407339

IUPAC2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde
SMILESCN(C)C1(C=S)SCCCS1
InChIInChI=1S/C7H13NS3/c1-8(2)7(6-9)10-4-3-5-11-7/h6H,3-5H2,1-2H3
InChIKeyCKROOEIHIVHMRG-UHFFFAOYSA-N
MW207.39 g/mol
LogP2.07
Rot. Bonds2

About 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde

2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde (PubChem CID 174407339) has the molecular formula C7H13NS3 and a molecular weight of 207.39 g/mol. Its IUPAC name is 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde.

Molecular Properties

Compound Name2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde
PubChem CID174407339
Molecular FormulaC7H13NS3
Molecular Weight207.39 g/mol
Exact Mass207.02
IUPAC Name2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde
SMILESCN(C)C1(C=S)SCCCS1
InChIInChI=1S/C7H13NS3/c1-8(2)7(6-9)10-4-3-5-11-7/h6H,3-5H2,1-2H3
InChIKeyCKROOEIHIVHMRG-UHFFFAOYSA-N
XLogP2.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde?
The IUPAC name of 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde (CID 174407339) is 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde.
What is the SMILES notation for 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde?
The canonical SMILES for 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde is CN(C)C1(C=S)SCCCS1.
What is the InChIKey of 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde?
The InChIKey is CKROOEIHIVHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS3/c1-8(2)7(6-9)10-4-3-5-11-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde?
2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde has a molecular weight of 207.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1,3-dithiane-2-carbothialdehyde is sourced from PubChem (CID 174407339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).