(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C14H24N4O3S2 — CID 9379785

IUPAC(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCCN1CCOCC1
InChIInChI=1S/C14H24N4O3S2/c1-17-13(10-12-2-9-23(19,20)11-12)15-16-14(17)22-8-5-18-3-6-21-7-4-18/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyXIQNHAVWGMVRFO-GFCCVEGCSA-N
MW360.51 g/mol
LogP0.22
Rot. Bonds6

About (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 9379785) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID9379785
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC Name(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCCN1CCOCC1
InChIInChI=1S/C14H24N4O3S2/c1-17-13(10-12-2-9-23(19,20)11-12)15-16-14(17)22-8-5-18-3-6-21-7-4-18/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyXIQNHAVWGMVRFO-GFCCVEGCSA-N
XLogP0.22
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 9379785) is (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCCN1CCOCC1.
What is the InChIKey of (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is XIQNHAVWGMVRFO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-17-13(10-12-2-9-23(19,20)11-12)15-16-14(17)22-8-5-18-3-6-21-7-4-18/h12H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 360.51 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 9379785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).