[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate

C5H8O3S — CID 88644072

IUPAC[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
SMILESCC1(C)S[C@H]1OC(=O)O
InChIInChI=1S/C5H8O3S/c1-5(2)3(9-5)8-4(6)7/h3H,1-2H3,(H,6,7)/t3-/m1/s1
InChIKeyMQOSVHRGORLYDT-GSVOUGTGSA-N
MW148.18 g/mol
LogP1.53
Rot. Bonds1

About [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate

[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate (PubChem CID 88644072) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
PubChem CID88644072
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
SMILESCC1(C)S[C@H]1OC(=O)O
InChIInChI=1S/C5H8O3S/c1-5(2)3(9-5)8-4(6)7/h3H,1-2H3,(H,6,7)/t3-/m1/s1
InChIKeyMQOSVHRGORLYDT-GSVOUGTGSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate (CID 88644072) is [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate is CC1(C)S[C@H]1OC(=O)O.
What is the InChIKey of [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate?
The InChIKey is MQOSVHRGORLYDT-GSVOUGTGSA-N. The full InChI is InChI=1S/C5H8O3S/c1-5(2)3(9-5)8-4(6)7/h3H,1-2H3,(H,6,7)/t3-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate?
[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate has a molecular weight of 148.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate is sourced from PubChem (CID 88644072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).