(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

C15H19N5OS — CID 99829682

IUPAC(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](Sc3nnnn3C)C2=O)c(C)c1
InChIInChI=1S/C15H19N5OS/c1-9-7-10(2)13(11(3)8-9)20-6-5-12(14(20)21)22-15-16-17-18-19(15)4/h7-8,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyIYJMRBMINNHJIA-LBPRGKRZSA-N
MW317.42 g/mol
LogP2.03
Rot. Bonds3

About (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one

(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (PubChem CID 99829682) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
PubChem CID99829682
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)c(N2CC[C@H](Sc3nnnn3C)C2=O)c(C)c1
InChIInChI=1S/C15H19N5OS/c1-9-7-10(2)13(11(3)8-9)20-6-5-12(14(20)21)22-15-16-17-18-19(15)4/h7-8,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyIYJMRBMINNHJIA-LBPRGKRZSA-N
XLogP2.03
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one (CID 99829682) is (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is Cc1cc(C)c(N2CC[C@H](Sc3nnnn3C)C2=O)c(C)c1.
What is the InChIKey of (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
The InChIKey is IYJMRBMINNHJIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-9-7-10(2)13(11(3)8-9)20-6-5-12(14(20)21)22-15-16-17-18-19(15)4/h7-8,12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one?
(3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one has a molecular weight of 317.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 99829682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).