(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene

C3H2S — CID 173475177

IUPAC(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene
SMILESC1=C2S[C@H]12
InChIInChI=1S/C3H2S/c1-2-3(1)4-2/h1-2H/t2-/m1/s1
InChIKeyOSEBNZFYXWCQCC-UWTATZPHSA-N
MW70.12 g/mol
LogP1.00
Rot. Bonds

About (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene

(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene (PubChem CID 173475177) has the molecular formula C3H2S and a molecular weight of 70.12 g/mol. Its IUPAC name is (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene.

Molecular Properties

Compound Name(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene
PubChem CID173475177
Molecular FormulaC3H2S
Molecular Weight70.12 g/mol
Exact Mass69.99
IUPAC Name(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene
SMILESC1=C2S[C@H]12
InChIInChI=1S/C3H2S/c1-2-3(1)4-2/h1-2H/t2-/m1/s1
InChIKeyOSEBNZFYXWCQCC-UWTATZPHSA-N
XLogP1.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50070.12
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene?
The IUPAC name of (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene (CID 173475177) is (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene.
What is the SMILES notation for (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene?
The canonical SMILES for (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene is C1=C2S[C@H]12.
What is the InChIKey of (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene?
The InChIKey is OSEBNZFYXWCQCC-UWTATZPHSA-N. The full InChI is InChI=1S/C3H2S/c1-2-3(1)4-2/h1-2H/t2-/m1/s1.
What are the key properties of (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene?
(3R)-2-thiabicyclo[1.1.0]but-1(4)-ene has a molecular weight of 70.12 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-thiabicyclo[1.1.0]but-1(4)-ene is sourced from PubChem (CID 173475177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).