(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione

C11H16N2S2 — CID 14211052

IUPAC(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione
SMILESCC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2S2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyYCCVZRIFCRPGSK-WCBMZHEXSA-N
MW240.40 g/mol
LogP2.68
Rot. Bonds3

About (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione

(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione (PubChem CID 14211052) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione
PubChem CID14211052
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione
SMILESCC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H16N2S2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1
InChIKeyYCCVZRIFCRPGSK-WCBMZHEXSA-N
XLogP2.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione?
The IUPAC name of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione (CID 14211052) is (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione.
What is the SMILES notation for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione?
The canonical SMILES for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione is CC[C@H]1C(=S)SC[C@@H]1Cc1cncn1C.
What is the InChIKey of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione?
The InChIKey is YCCVZRIFCRPGSK-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione?
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione has a molecular weight of 240.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolane-2-thione is sourced from PubChem (CID 14211052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).