(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide

C10H12N2O3S2 — CID 9379388

IUPAC(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
SMILESC#CCSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H12N2O3S2/c1-2-4-16-10-12-11-9(15-10)6-8-3-5-17(13,14)7-8/h1,8H,3-7H2/t8-/m1/s1
InChIKeyPVIUSRKHRMTSEY-MRVPVSSYSA-N
MW272.35 g/mol
LogP0.77
Rot. Bonds4

About (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide

(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide (PubChem CID 9379388) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
PubChem CID9379388
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
SMILESC#CCSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C10H12N2O3S2/c1-2-4-16-10-12-11-9(15-10)6-8-3-5-17(13,14)7-8/h1,8H,3-7H2/t8-/m1/s1
InChIKeyPVIUSRKHRMTSEY-MRVPVSSYSA-N
XLogP0.77
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[5-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30218032
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
3-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60603594
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437
1-[2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 9379364
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
(3R)-3-[[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30348895
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015514
(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9379373

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide (CID 9379388) is (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide is C#CCSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is PVIUSRKHRMTSEY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-2-4-16-10-12-11-9(15-10)6-8-3-5-17(13,14)7-8/h1,8H,3-7H2/t8-/m1/s1.
What are the key properties of (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide?
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 272.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 9379388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).