2-(phenylmethoxymethyl)thiirane

C10H12OS — CID 12015177

IUPAC2-(phenylmethoxymethyl)thiirane
SMILESc1ccc(COCC2CS2)cc1
InChIInChI=1S/C10H12OS/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2
InChIKeyXTTQPPURFZRJDU-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.32
Rot. Bonds4

About 2-(phenylmethoxymethyl)thiirane

2-(phenylmethoxymethyl)thiirane (PubChem CID 12015177) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)thiirane.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)thiirane
PubChem CID12015177
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(phenylmethoxymethyl)thiirane
SMILESc1ccc(COCC2CS2)cc1
InChIInChI=1S/C10H12OS/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2
InChIKeyXTTQPPURFZRJDU-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.32
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

5-(phenylmethoxymethyl)-1,4-oxathian-2-ol
CID 19350843
2-(4-phenylmethoxybut-2-ynyl)thiirane
CID 10443388
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
CID 66734377
CID 66734377

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)thiirane?
The IUPAC name of 2-(phenylmethoxymethyl)thiirane (CID 12015177) is 2-(phenylmethoxymethyl)thiirane.
What is the SMILES notation for 2-(phenylmethoxymethyl)thiirane?
The canonical SMILES for 2-(phenylmethoxymethyl)thiirane is c1ccc(COCC2CS2)cc1.
What is the InChIKey of 2-(phenylmethoxymethyl)thiirane?
The InChIKey is XTTQPPURFZRJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2.
What are the key properties of 2-(phenylmethoxymethyl)thiirane?
2-(phenylmethoxymethyl)thiirane has a molecular weight of 180.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)thiirane is sourced from PubChem (CID 12015177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).