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

C9H17NOS2 — CID 20648596

IUPAC1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione
SMILESCCC(=S)N1C(CO)SCC1(C)C
InChIInChI=1S/C9H17NOS2/c1-4-7(12)10-8(5-11)13-6-9(10,2)3/h8,11H,4-6H2,1-3H3
InChIKeyAORYWWWWRMDWCH-UHFFFAOYSA-N
MW219.37 g/mol
LogP1.87
Rot. Bonds2

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

1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione (PubChem CID 20648596) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione
PubChem CID20648596
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione
SMILESCCC(=S)N1C(CO)SCC1(C)C
InChIInChI=1S/C9H17NOS2/c1-4-7(12)10-8(5-11)13-6-9(10,2)3/h8,11H,4-6H2,1-3H3
InChIKeyAORYWWWWRMDWCH-UHFFFAOYSA-N
XLogP1.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(hydroxymethyl)-3-(2-methyl-2-sulfanylpropyl)-1,3-thiazolidine-2-thione
CID 10014401
1-[2-(Hydroxymethyl)-1,3-thiazolidin-3-yl]propane-1-thione
CID 20648599
1-[4-(Hydroxymethyl)-1,3-thiazolidin-3-yl]propane-1-thione
CID 20648623
1-[2-(Hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]-2-(methylamino)ethanethione
CID 20699047
4-(Hydroxymethyl)-3,4-dimethyl-1,3-thiazolidine-2-thione
CID 53815152
3-Tert-butyl-4-hydroxy-1,3-thiazolidine-2-thione
CID 130123972

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione?
The IUPAC name of 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione (CID 20648596) is 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione?
The canonical SMILES for 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione is CCC(=S)N1C(CO)SCC1(C)C.
What is the InChIKey of 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione?
The InChIKey is AORYWWWWRMDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/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-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione?
1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione has a molecular weight of 219.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4,4-dimethyl-1,3-thiazolidin-3-yl]propane-1-thione is sourced from PubChem (CID 20648596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).