S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate

C8H11NO2S — CID 57071709

IUPACS-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate
SMILESCc1occc1SC(=O)[C@H](C)N
InChIInChI=1S/C8H11NO2S/c1-5(9)8(10)12-7-3-4-11-6(7)2/h3-5H,9H2,1-2H3/t5-/m0/s1
InChIKeyCWCXBPPUYQAYTE-YFKPBYRVSA-N
MW185.25 g/mol
LogP1.55
Rot. Bonds2

About S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate

S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate (PubChem CID 57071709) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate.

Molecular Properties

Compound NameS-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate
PubChem CID57071709
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC NameS-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate
SMILESCc1occc1SC(=O)[C@H](C)N
InChIInChI=1S/C8H11NO2S/c1-5(9)8(10)12-7-3-4-11-6(7)2/h3-5H,9H2,1-2H3/t5-/m0/s1
InChIKeyCWCXBPPUYQAYTE-YFKPBYRVSA-N
XLogP1.55
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate?
The IUPAC name of S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate (CID 57071709) is S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate.
What is the SMILES notation for S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate?
The canonical SMILES for S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate is Cc1occc1SC(=O)[C@H](C)N.
What is the InChIKey of S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate?
The InChIKey is CWCXBPPUYQAYTE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(9)8(10)12-7-3-4-11-6(7)2/h3-5H,9H2,1-2H3/t5-/m0/s1.
What are the key properties of S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate?
S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate has a molecular weight of 185.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylfuran-3-yl) (2S)-2-aminopropanethioate is sourced from PubChem (CID 57071709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).