2-hydroxyethyl 2-methylthiirane-2-carboxylate

C6H10O3S — CID 87726949

IUPAC2-hydroxyethyl 2-methylthiirane-2-carboxylate
SMILESCC1(C(=O)OCCO)CS1
InChIInChI=1S/C6H10O3S/c1-6(4-10-6)5(8)9-3-2-7/h7H,2-4H2,1H3
InChIKeyPBSMCZNGEGERBK-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.03
Rot. Bonds3

About 2-hydroxyethyl 2-methylthiirane-2-carboxylate

2-hydroxyethyl 2-methylthiirane-2-carboxylate (PubChem CID 87726949) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylthiirane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylthiirane-2-carboxylate
PubChem CID87726949
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-hydroxyethyl 2-methylthiirane-2-carboxylate
SMILESCC1(C(=O)OCCO)CS1
InChIInChI=1S/C6H10O3S/c1-6(4-10-6)5(8)9-3-2-7/h7H,2-4H2,1H3
InChIKeyPBSMCZNGEGERBK-UHFFFAOYSA-N
XLogP0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-hydroxyethyl 2-methylthiirane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 2-methylthiirane-2-carboxylate (CID 87726949) is 2-hydroxyethyl 2-methylthiirane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 2-methylthiirane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 2-methylthiirane-2-carboxylate is CC1(C(=O)OCCO)CS1.
What is the InChIKey of 2-hydroxyethyl 2-methylthiirane-2-carboxylate?
The InChIKey is PBSMCZNGEGERBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-6(4-10-6)5(8)9-3-2-7/h7H,2-4H2,1H3.
What are the key properties of 2-hydroxyethyl 2-methylthiirane-2-carboxylate?
2-hydroxyethyl 2-methylthiirane-2-carboxylate has a molecular weight of 162.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylthiirane-2-carboxylate is sourced from PubChem (CID 87726949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).