2-[(4-propylphenoxy)methyl]thiirane

C12H16OS — CID 23058142

IUPAC2-[(4-propylphenoxy)methyl]thiirane
SMILESCCCc1ccc(OCC2CS2)cc1
InChIInChI=1S/C12H16OS/c1-2-3-10-4-6-11(7-5-10)13-8-12-9-14-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeyXOGCYPZJFXUCHR-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.13
Rot. Bonds5

About 2-[(4-propylphenoxy)methyl]thiirane

2-[(4-propylphenoxy)methyl]thiirane (PubChem CID 23058142) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[(4-propylphenoxy)methyl]thiirane.

Molecular Properties

Compound Name2-[(4-propylphenoxy)methyl]thiirane
PubChem CID23058142
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-[(4-propylphenoxy)methyl]thiirane
SMILESCCCc1ccc(OCC2CS2)cc1
InChIInChI=1S/C12H16OS/c1-2-3-10-4-6-11(7-5-10)13-8-12-9-14-12/h4-7,12H,2-3,8-9H2,1H3
InChIKeyXOGCYPZJFXUCHR-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.13
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

1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-cyclopropyl-2-(4-propylphenoxy)ethanol
CID 63908083
1-nonoxy-4-propylbenzene
CID 118632119
(4-propylphenyl) hypochlorite
CID 175330115
(3S,4S)-4-(4-propylphenoxy)pyrrolidin-3-ol
CID 175660928
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
1-cyclobutyloxy-4-propylbenzene
CID 178141621
1-[(1-fluorocyclopropyl)methoxy]-4-propylbenzene
CID 178142257
1-[4-[[4-(thiiran-2-ylmethoxy)phenyl]methyl]phenoxy]-3-[4-[[4-(thiiran-2-yloxy)phenyl]methyl]phenoxy]propan-2-ol
CID 90144573
ethane;1-methoxy-4-propylbenzene
CID 142085762
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
N-(cyclopropylmethyl)-2-(4-propylphenoxy)ethanamine
CID 62583832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propylphenoxy)methyl]thiirane?
The IUPAC name of 2-[(4-propylphenoxy)methyl]thiirane (CID 23058142) is 2-[(4-propylphenoxy)methyl]thiirane.
What is the SMILES notation for 2-[(4-propylphenoxy)methyl]thiirane?
The canonical SMILES for 2-[(4-propylphenoxy)methyl]thiirane is CCCc1ccc(OCC2CS2)cc1.
What is the InChIKey of 2-[(4-propylphenoxy)methyl]thiirane?
The InChIKey is XOGCYPZJFXUCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-2-3-10-4-6-11(7-5-10)13-8-12-9-14-12/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 2-[(4-propylphenoxy)methyl]thiirane?
2-[(4-propylphenoxy)methyl]thiirane has a molecular weight of 208.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propylphenoxy)methyl]thiirane is sourced from PubChem (CID 23058142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).