(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

C11H13N3O3S2 — CID 99975166

IUPAC(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCc1occc1-c1nc(S[C@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C11H13N3O3S2/c1-7-9(2-4-17-7)10-12-11(14-13-10)18-8-3-5-19(15,16)6-8/h2,4,8H,3,5-6H2,1H3,(H,12,13,14)/t8-/m0/s1
InChIKeyADUARQYGXGTCMD-QMMMGPOBSA-N
MW299.38 g/mol
LogP1.65
Rot. Bonds3

About (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (PubChem CID 99975166) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
PubChem CID99975166
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC Name(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCc1occc1-c1nc(S[C@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C11H13N3O3S2/c1-7-9(2-4-17-7)10-12-11(14-13-10)18-8-3-5-19(15,16)6-8/h2,4,8H,3,5-6H2,1H3,(H,12,13,14)/t8-/m0/s1
InChIKeyADUARQYGXGTCMD-QMMMGPOBSA-N
XLogP1.65
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (CID 99975166) is (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is Cc1occc1-c1nc(S[C@H]2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The InChIKey is ADUARQYGXGTCMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c1-7-9(2-4-17-7)10-12-11(14-13-10)18-8-3-5-19(15,16)6-8/h2,4,8H,3,5-6H2,1H3,(H,12,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
(3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide has a molecular weight of 299.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 99975166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).