methyl (3R)-thiane-3-carboxylate

C7H12O2S — CID 10374715

IUPACmethyl (3R)-thiane-3-carboxylate
SMILESCOC(=O)[C@H]1CCCSC1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyKETAAZUFHKFVOH-LURJTMIESA-N
MW160.24 g/mol
LogP1.30
Rot. Bonds1

About methyl (3R)-thiane-3-carboxylate

methyl (3R)-thiane-3-carboxylate (PubChem CID 10374715) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl (3R)-thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-thiane-3-carboxylate
PubChem CID10374715
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl (3R)-thiane-3-carboxylate
SMILESCOC(=O)[C@H]1CCCSC1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyKETAAZUFHKFVOH-LURJTMIESA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-thiane-3-carboxylate?
The IUPAC name of methyl (3R)-thiane-3-carboxylate (CID 10374715) is methyl (3R)-thiane-3-carboxylate.
What is the SMILES notation for methyl (3R)-thiane-3-carboxylate?
The canonical SMILES for methyl (3R)-thiane-3-carboxylate is COC(=O)[C@H]1CCCSC1.
What is the InChIKey of methyl (3R)-thiane-3-carboxylate?
The InChIKey is KETAAZUFHKFVOH-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (3R)-thiane-3-carboxylate?
methyl (3R)-thiane-3-carboxylate has a molecular weight of 160.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-thiane-3-carboxylate is sourced from PubChem (CID 10374715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).