S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate

C6H9NOS2 — CID 57090158

IUPACS-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCNC1=S
InChIInChI=1S/C6H9NOS2/c1-4(8)10-5-2-3-7-6(5)9/h5H,2-3H2,1H3,(H,7,9)/t5-/m0/s1
InChIKeyZERSYWXKVJKVCX-YFKPBYRVSA-N
MW175.28 g/mol
LogP0.96
Rot. Bonds1

About S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate

S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate (PubChem CID 57090158) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
PubChem CID57090158
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC NameS-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCNC1=S
InChIInChI=1S/C6H9NOS2/c1-4(8)10-5-2-3-7-6(5)9/h5H,2-3H2,1H3,(H,7,9)/t5-/m0/s1
InChIKeyZERSYWXKVJKVCX-YFKPBYRVSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate (CID 57090158) is S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CCNC1=S.
What is the InChIKey of S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate?
The InChIKey is ZERSYWXKVJKVCX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-4(8)10-5-2-3-7-6(5)9/h5H,2-3H2,1H3,(H,7,9)/t5-/m0/s1.
What are the key properties of S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate?
S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate has a molecular weight of 175.28 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 57090158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).