(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one

C13H17N3O2S — CID 51980926

IUPAC(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nnc1C1CC1
InChIInChI=1S/C13H17N3O2S/c1-3-6-16-11(9-4-5-9)14-15-13(16)19-10-7-8(2)18-12(10)17/h3,8-10H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyGSAYHUSONNIXJA-SCZZXKLOSA-N
MW279.37 g/mol
LogP2.14
Rot. Bonds5

About (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one (PubChem CID 51980926) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
PubChem CID51980926
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
SMILESC=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nnc1C1CC1
InChIInChI=1S/C13H17N3O2S/c1-3-6-16-11(9-4-5-9)14-15-13(16)19-10-7-8(2)18-12(10)17/h3,8-10H,1,4-7H2,2H3/t8-,10+/m1/s1
InChIKeyGSAYHUSONNIXJA-SCZZXKLOSA-N
XLogP2.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one (CID 51980926) is (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one is C=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nnc1C1CC1.
What is the InChIKey of (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one?
The InChIKey is GSAYHUSONNIXJA-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-6-16-11(9-4-5-9)14-15-13(16)19-10-7-8(2)18-12(10)17/h3,8-10H,1,4-7H2,2H3/t8-,10+/m1/s1.
What are the key properties of (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one has a molecular weight of 279.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 51980926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).