1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione

C9H17NS3 — CID 20648614

IUPAC1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione
SMILESCCC(=S)N1C(CS)SCC1(C)C
InChIInChI=1S/C9H17NS3/c1-4-7(12)10-8(5-11)13-6-9(10,2)3/h8,11H,4-6H2,1-3H3
InChIKeyRTHQYUNFRGLQDL-UHFFFAOYSA-N
MW235.44 g/mol
LogP2.81
Rot. Bonds2

About 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione

1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione (PubChem CID 20648614) has the molecular formula C9H17NS3 and a molecular weight of 235.44 g/mol. Its IUPAC name is 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione.

Molecular Properties

Compound Name1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione
PubChem CID20648614
Molecular FormulaC9H17NS3
Molecular Weight235.44 g/mol
Exact Mass235.05
IUPAC Name1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione
SMILESCCC(=S)N1C(CS)SCC1(C)C
InChIInChI=1S/C9H17NS3/c1-4-7(12)10-8(5-11)13-6-9(10,2)3/h8,11H,4-6H2,1-3H3
InChIKeyRTHQYUNFRGLQDL-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione?
The IUPAC name of 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione (CID 20648614) is 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione.
What is the SMILES notation for 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione?
The canonical SMILES for 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione is CCC(=S)N1C(CS)SCC1(C)C.
What is the InChIKey of 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione?
The InChIKey is RTHQYUNFRGLQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS3/c1-4-7(12)10-8(5-11)13-6-9(10,2)3/h8,11H,4-6H2,1-3H3.
What are the key properties of 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione?
1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione has a molecular weight of 235.44 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidin-3-yl]propane-1-thione is sourced from PubChem (CID 20648614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).