(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane

C10H12OS — CID 44631663

IUPAC(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane
SMILESC[C@@H]1S[C@@H]1COc1ccccc1
InChIInChI=1S/C10H12OS/c1-8-10(12-8)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1
InChIKeyZWYXJVXXWPGRDJ-WCBMZHEXSA-N
MW180.27 g/mol
LogP2.57
Rot. Bonds3

About (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane

(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane (PubChem CID 44631663) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane
PubChem CID44631663
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane
SMILESC[C@@H]1S[C@@H]1COc1ccccc1
InChIInChI=1S/C10H12OS/c1-8-10(12-8)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1
InChIKeyZWYXJVXXWPGRDJ-WCBMZHEXSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane?
The IUPAC name of (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane (CID 44631663) is (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane.
What is the SMILES notation for (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane?
The canonical SMILES for (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane is C[C@@H]1S[C@@H]1COc1ccccc1.
What is the InChIKey of (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane?
The InChIKey is ZWYXJVXXWPGRDJ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H12OS/c1-8-10(12-8)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane?
(2S,3R)-2-methyl-3-(phenoxymethyl)thiirane has a molecular weight of 180.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-(phenoxymethyl)thiirane is sourced from PubChem (CID 44631663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).